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Acetamide |
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Denne W A, Small R W H |
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Acta Crystallographica B27 (1971) 1094-1098 |
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A refinement of the structure of rhombohedral acetamide |
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Locality: synthetic |
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_database_code_amcsd 0009394 |
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11.526 11.526 13.589 90 90 120 R3c |
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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 .4767 .1255 .0333 .0084 .0095 .0081 .0018 .0000 .0003 |
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C2 .3403 .0006 .0391 .0074 .0083 .0054 .0032 .0001 -.0010 |
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O .2417 -.0039 -.0014 .0092 .0088 .0084 .0041 -.0018 .0003 |
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N .3320 -.1007 .0909 .0087 .0094 .0070 .0037 -.0005 .0009 |
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H1 .244 -.170 .099 |
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H2 .409 -.100 .117 |
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H3 .470 .202 .086 |
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H4 .527 .087 .040 |
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H5 .482 .189 -.021 |
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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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Acetamide |
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Jeffrey G A, Ruble J R, McMullan R K, DeFrees D J, Binkley J S, Pople J A |
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Acta Crystallographica B36 (1980) 2292-2299 |
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Neutron diffraction at 23 K and ab initio molecular-orbital studies of |
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molecular structure of acetamide |
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Note: T = 23 K |
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Locality: synthetic |
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_database_code_amcsd 0019020 |
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11.513 11.513 12.883 90 90 120 R3c |
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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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C1 .47665 .12990 .03599 .0065 .0066 .0101 .0012 -.0001 .0001 |
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C2 .34109 .00387 .03924 .0045 .0047 .0067 .0017 -.0001 .0001 |
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H1 .2429 -.1829 .1062 .015 .015 .028 .003 .001 .005 |
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H2 .4182 -.0931 .1235 .015 .021 .027 .010 -.005 .004 |
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H3 .4879 .1885 .1051 .037 .030 .033 -.001 .005 -.018 |
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H4 .5575 .1084 .0351 .017 .026 .090 .011 .004 .003 |
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H5 .4838 .1908 -.0298 .035 .030 .035 -.002 -.009 .020 |
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O .24111 -.00060 -.00229 .0057 .0062 .0112 .0026 -.0016 .0009 |
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N .33393 -.10004 .09090 .0070 .0071 .0106 .0031 -.0005 .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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