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Information card for entry 1500024
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| Coordinates | 1500024.cif |
|---|
| Common name | bethanechol chloride |
|---|---|
| Formula | C7 H17 Cl N2 O2 |
| Calculated formula | C7 H17 Cl N2 O2 |
| Title of publication | <i>Ab initio</i> structure determination of bethanechol chloride |
| Authors of publication | Armel Le Bail |
| Journal of publication | Powder Diffraction |
| Year of publication | 2010 |
| Journal volume | 25 |
| a | 8.8749 ± 0.0003 Å |
| b | 16.4118 ± 0.0007 Å |
| c | 7.1373 ± 0.0003 Å |
| α | 90° |
| β | 93.8031 ± 0.001° |
| γ | 90° |
| Cell volume | 1037.28 ± 0.07 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor R(I) for significantly intense reflections | 3.5799 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287905 (current) | 2023-11-30 | cif/ Removed the PUBLCIF_JMOLSCRIPT category loop from multiple entries. All data values in these loops were declared as unknown ('?'). |
1500024.cif |
| 190404 | 2017-01-11 | cif/1/50/00/ (antanas@echidna.ibt.lt) Changing the _atom_type_symbol and _atom_site_type_symbol data item values to match each other in entries 1500024, 1500040. |
1500024.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. |
1500024.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1500024.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
1500024.cif |
| 1199 | 2010-06-07 | cif/1/ Adding two structures contributed by Armel. |
1500024.cif |
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Users of the data should acknowledge the original authors of the
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