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Urea |
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Worsham J, Levy H, Peterson S |
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Acta Crystallographica 10 (1957) 319-323 |
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The positions of hydrogen atoms in urea by neutron diffraction |
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_cod_database_code 1008776 |
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_database_code_amcsd 0016652 |
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5.661 5.661 4.712 90 90 90 P-42_1m |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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C1 0 .5 .333 2.35 2.35 .85 0 0 0 |
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O1 0 .5 .5968 3.74 3.74 .80 0 0 0 |
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N1 .1439 .6439 .1832 4.86 4.86 1.39 0 -.07 -.07 |
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H1 .2522 .7522 .2839 6.33 6.33 3.54 0 -.34 -.34 |
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H2 .1365 .6365 .9724 6.72 6.72 1.82 0 -.23 -.23 |
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| Download AMC data (View Text File)
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Urea |
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Swaminathan S, Craven B M |
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Acta Crystallographica B40 (1984) 300-306 |
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The crystal structure and molecular thermal motion of urea |
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at 12, 60 and 123 K from neutron diffraction |
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Note: neutron data, T = 123 K |
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Locality: synthetic |
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_database_code_amcsd 0020672 |
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5.584 5.584 4.689 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3280 .0147 .0147 .0065 .0001 0 0 |
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H1 .2557 .7557 .2841 .0440 .0440 .0216 -.0222 -.0031 -.0031 |
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H2 .1431 .6431 -.0348 .0430 .0430 .0140 -.0158 .0019 .0019 |
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N .1447 .6447 .1785 .0286 .0286 .0095 -.0147 .0002 .0002 |
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O 0 .5 .5962 .0197 .0197 .0063 .0017 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Urea |
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Swaminathan S, Craven B M |
|
Acta Crystallographica B40 (1984) 300-306 |
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The crystal structure and molecular thermal motion of urea |
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at 12, 60 and 123 K from neutron diffraction |
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Note: neutron data, T = 60 K |
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Locality: synthetic |
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_database_code_amcsd 0020673 |
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5.570 5.570 4.688 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3265 .0088 .0047 .0047 -.0001 0 0 |
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H1 .2569 .7569 .2832 .0325 .0325 .0196 -.0170 -.0025 -.0025 |
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H2 .1438 .6438 -.0371 .0331 .0331 .0122 -.0108 .0021 .0021 |
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N .1455 .6455 .1771 .0167 .0167 .0069 -.0084 .0003 .0003 |
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O 0 .5 .5954 .0121 .0039 .0039 .0001 0 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Urea |
|
Swaminathan S, Craven B M |
|
Acta Crystallographica B40 (1984) 300-306 |
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The crystal structure and molecular thermal motion of urea |
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at 12, 60 and 123 K from neutron diffraction |
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Note: neutron data, T = 12 K |
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Locality: synthetic |
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_database_code_amcsd 0020674 |
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5.565 5.565 4.684 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3260 .0063 .0063 .0035 .0002 0 0 |
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H1 .2575 .7575 .2827 .0277 .0277 .0185 -.0143 -.0029 -.0029 |
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H2 .1441 .6441 -.0380 .0294 .0294 .0116 -.0094 .0015 .0015 |
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N .1459 .6459 .1766 .0113 .0113 .0059 -.0052 .0004 .0004 |
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O 0 .5 .5953 .0087 .0087 .0032 .0002 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Urea |
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Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
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Zeitschrift fur Kristallographie 153 (1980) 237-254 |
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Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
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60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
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Sample: T = 100 K |
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_database_code_amcsd 0010831 |
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5.576 5.576 4.692 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3290 .0127 .0127 .0056 .0006 0 0 |
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O 0 .5 .5970 .0161 .0161 .0052 .0015 0 0 |
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N .1455 .6455 .1791 .0244 .0244 .0082 -.0118 .0001 .0001 |
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H1 .2561 .7561 .2855 .0403 .0403 .0256 -.0192 -.0022 -.0022 |
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H2 .1429 .6429 -.0370 .0403 .0403 .0153 -.0132 .0021 .0021 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Urea |
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Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
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Zeitschrift fur Kristallographie 153 (1980) 237-254 |
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Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
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60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
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Sample: T = 293 K |
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_database_code_amcsd 0010832 |
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5.645 5.645 4.704 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3328 .0353 .0353 .0155 .0006 0 0 |
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O 0 .5 .5976 .0506 .0506 .0160 .0038 0 0 |
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N .1418 .6418 .1830 .0692 .0692 .0251 -.0353 -.0003 -.0003 |
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H1 .2527 .7527 .2839 .0838 .0838 .0478 -.0429 -.0071 -.0071 |
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H2 .1389 .6389 -.0306 .0853 .0853 .0267 -.0292 .0041 .0041 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
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Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
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60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
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Sample: T = 123 K |
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_database_code_amcsd 0010833 |
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5.578 5.578 4.695 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3290 .0174 .0174 .0116 .0008 0 0 |
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O 0 .5 .5970 .0220 .0220 .0119 .0020 0 0 |
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N .1445 .6445 .1791 .0333 .0333 .0149 -.0161 .0002 .0002 |
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H1 .2561 .7561 .2855 .0484 .0484 .0308 -.0231 -.0027 -.0027 |
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H2 .1429 .6429 -.0370 .0485 .0485 .0184 -.0159 .0025 .0025 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Urea |
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Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
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Zeitschrift fur Kristallographie 153 (1980) 237-254 |
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Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
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60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
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Sample: T = 60 K |
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_database_code_amcsd 0010834 |
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5.572 5.572 4.686 90 90 90 P-42_1m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C 0 .5 .3265 .0084 .0084 .0080 .0002 0 0 |
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O 0 .5 .5949 .0114 .0114 .0087 -.0001 0 0 |
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N .1455 .6455 .1770 .0156 .0156 .0121 -.0060 .0002 .0002 |
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H1 .2571 .7571 .2808 .0307 .0307 .0233 -.0118 -.0007 -.0007 |
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H2 .1433 .6433 -.0411 .0326 .0326 .0184 -.0086 .0021 .0021 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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