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Information card for entry 2235443
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| Coordinates | 2235443.cif |
|---|---|
| Structure factors | 2235443.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-chloro-<i>N</i>-methyl-5-phenyl-2,3-dihydro-1<i>H</i>- 1,4-benzodiazepin-2-iminium 4-oxide hydrogen sulfate |
|---|---|
| Formula | C16 H16 Cl N3 O5 S |
| Calculated formula | C16 H16 Cl N3 O5 S |
| SMILES | c1(ccc2c(c1)C(c1ccccc1)=N(CC(N2)=[NH+]C)=O)Cl.OS(=O)(=O)[O-] |
| Title of publication | A hydrogen sulfate salt of chlordiazepoxide |
| Authors of publication | Diesen, Veronica; Lousada, Cláudio; Fischer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2091 - o2092 |
| a | 13.9899 ± 0.0006 Å |
| b | 8.7579 ± 0.001 Å |
| c | 13.9084 ± 0.0006 Å |
| α | 90° |
| β | 99.657 ± 0.009° |
| γ | 90° |
| Cell volume | 1679.9 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/54. |
2235443.cif 2235443.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235443.cif 2235443.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235443.cif 2235443.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235443.cif 2235443.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235443.cif 2235443.hkl |
| 63912 | 2012-08-10 | cif/ Adding structures of 2235443 via cif-deposit CGI script. |
2235443.cif |
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Users of the data should acknowledge the original authors of the
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