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Information card for entry 1101071
Preview
| Coordinates | 1101071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Creatine monohydrate |
|---|---|
| Formula | C4 H11 N3 O3 |
| Calculated formula | C4 H11 N3 O3 |
| SMILES | C(=[NH2+])(N)N(C)CC(=O)[O-].O |
| Title of publication | Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K |
| Authors of publication | Frampton, Christopher S.; Wilson, Chick C.; Shankland, Norman; Florence, Alastair J. |
| Journal of publication | Journal of the Chemical Society, Faraday Transactions |
| Year of publication | 1997 |
| Journal volume | 93 |
| Journal issue | 10 |
| Pages of publication | 1875 - 1879 |
| a | 12.489 ± 0.007 Å |
| b | 4.987 ± 0.001 Å |
| c | 12.075 ± 0.006 Å |
| α | 90° |
| β | 108.86 ± 0.03° |
| γ | 90° |
| Cell volume | 711.686 Å3 |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202227 (current) | 2017-10-21 | cif/1/10/10/ Updating bibliography in entry 1101071. |
1101071.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1101071.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1101071.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1101071.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
1101071.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
1101071.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
1101071.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1101071.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
1101071.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
1101071.cif |
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Users of the data should acknowledge the original authors of the
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