American Mineralogist Crystal Structure Database

8 matching records for this search.

Urea
Download hom/urea.pdf
Worsham J, Levy H, Peterson S
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=10&spage=319
Acta Crystallographica 10 (1957) 319-323
The positions of hydrogen atoms in urea by neutron diffraction
_cod_database_code 1008776
_database_code_amcsd 0016652
5.661 5.661 4.712 90 90 90 P-42_1m
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
C1       0    .5  .333   2.35   2.35    .85      0      0      0
O1       0    .5 .5968   3.74   3.74    .80      0      0      0
N1   .1439 .6439 .1832   4.86   4.86   1.39      0   -.07   -.07
H1   .2522 .7522 .2839   6.33   6.33   3.54      0   -.34   -.34
H2   .1365 .6365 .9724   6.72   6.72   1.82      0   -.23   -.23
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Urea
Download hom/urea.pdf
Swaminathan S, Craven B M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=40&spage=300
Acta Crystallographica B40 (1984) 300-306
The crystal structure and molecular thermal motion of urea
at 12, 60 and 123 K from neutron diffraction
Note: neutron data, T = 123 K
Locality: synthetic
_database_code_amcsd 0020672
5.584 5.584 4.689 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3280  .0147  .0147  .0065  .0001      0      0
H1   .2557 .7557  .2841  .0440  .0440  .0216 -.0222 -.0031 -.0031
H2   .1431 .6431 -.0348  .0430  .0430  .0140 -.0158  .0019  .0019
N    .1447 .6447  .1785  .0286  .0286  .0095 -.0147  .0002  .0002
O        0    .5  .5962  .0197  .0197  .0063  .0017      0      0
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View JMOL 3-D Structure (permalink)
 
Urea
Download hom/urea.pdf
Swaminathan S, Craven B M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=40&spage=300
Acta Crystallographica B40 (1984) 300-306
The crystal structure and molecular thermal motion of urea
at 12, 60 and 123 K from neutron diffraction
Note: neutron data, T = 60 K
Locality: synthetic
_database_code_amcsd 0020673
5.570 5.570 4.688 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3265  .0088  .0047  .0047 -.0001      0      0
H1   .2569 .7569  .2832  .0325  .0325  .0196 -.0170 -.0025 -.0025
H2   .1438 .6438 -.0371  .0331  .0331  .0122 -.0108  .0021  .0021
N    .1455 .6455  .1771  .0167  .0167  .0069 -.0084  .0003  .0003
O        0    .5  .5954  .0121  .0039  .0039  .0001      0      0
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Urea
Download hom/urea.pdf
Swaminathan S, Craven B M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=40&spage=300
Acta Crystallographica B40 (1984) 300-306
The crystal structure and molecular thermal motion of urea
at 12, 60 and 123 K from neutron diffraction
Note: neutron data, T = 12 K
Locality: synthetic
_database_code_amcsd 0020674
5.565 5.565 4.684 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3260  .0063  .0063  .0035  .0002      0      0
H1   .2575 .7575  .2827  .0277  .0277  .0185 -.0143 -.0029 -.0029
H2   .1441 .6441 -.0380  .0294  .0294  .0116 -.0094  .0015  .0015
N    .1459 .6459  .1766  .0113  .0113  .0059 -.0052  .0004  .0004
O        0    .5  .5953  .0087  .0087  .0032  .0002      0      0
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Urea
Download hom/urea.pdf
Guth H, Heger G, Klein S, Treutmann W, Scheringer C
Download zk/vol153/ZK153_237.pdf
Zeitschrift fur Kristallographie 153 (1980) 237-254
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K
Sample: T = 100 K
_database_code_amcsd 0010831
5.576 5.576 4.692 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3290  .0127  .0127  .0056  .0006      0      0
O        0    .5  .5970  .0161  .0161  .0052  .0015      0      0
N    .1455 .6455  .1791  .0244  .0244  .0082 -.0118  .0001  .0001
H1   .2561 .7561  .2855  .0403  .0403  .0256 -.0192 -.0022 -.0022
H2   .1429 .6429 -.0370  .0403  .0403  .0153 -.0132  .0021  .0021
Download AMC data (View Text File)
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Urea
Download hom/urea.pdf
Guth H, Heger G, Klein S, Treutmann W, Scheringer C
Download zk/vol153/ZK153_237.pdf
Zeitschrift fur Kristallographie 153 (1980) 237-254
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K
Sample: T = 293 K
_database_code_amcsd 0010832
5.645 5.645 4.704 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3328  .0353  .0353  .0155  .0006      0      0
O        0    .5  .5976  .0506  .0506  .0160  .0038      0      0
N    .1418 .6418  .1830  .0692  .0692  .0251 -.0353 -.0003 -.0003
H1   .2527 .7527  .2839  .0838  .0838  .0478 -.0429 -.0071 -.0071
H2   .1389 .6389 -.0306  .0853  .0853  .0267 -.0292  .0041  .0041
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Urea
Download hom/urea.pdf
Guth H, Heger G, Klein S, Treutmann W, Scheringer C
Download zk/vol153/ZK153_237.pdf
Zeitschrift fur Kristallographie 153 (1980) 237-254
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K
Sample: T = 123 K
_database_code_amcsd 0010833
5.578 5.578 4.695 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3290  .0174  .0174  .0116  .0008      0      0
O        0    .5  .5970  .0220  .0220  .0119  .0020      0      0
N    .1445 .6445  .1791  .0333  .0333  .0149 -.0161  .0002  .0002
H1   .2561 .7561  .2855  .0484  .0484  .0308 -.0231 -.0027 -.0027
H2   .1429 .6429 -.0370  .0485  .0485  .0184 -.0159  .0025  .0025
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Urea
Download hom/urea.pdf
Guth H, Heger G, Klein S, Treutmann W, Scheringer C
Download zk/vol153/ZK153_237.pdf
Zeitschrift fur Kristallographie 153 (1980) 237-254
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K
Sample: T = 60 K
_database_code_amcsd 0010834
5.572 5.572 4.686 90 90 90 P-42_1m
atom     x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
C        0    .5  .3265  .0084  .0084  .0080  .0002      0      0
O        0    .5  .5949  .0114  .0114  .0087 -.0001      0      0
N    .1455 .6455  .1770  .0156  .0156  .0121 -.0060  .0002  .0002
H1   .2571 .7571  .2808  .0307  .0307  .0233 -.0118 -.0007 -.0007
H2   .1433 .6433 -.0411  .0326  .0326  .0184 -.0086  .0021  .0021
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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Total number of retrieved datasets: 8
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