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Information card for entry 2234223
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| Coordinates | 2234223.cif |
|---|---|
| Structure factors | 2234223.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-chloro-2-methylamino-5-phenyl-3<i>H</i>-1,4-benzodiazepine 4-oxide dichloromethane monosolvate |
|---|---|
| Formula | C17 H16 Cl3 N3 O |
| Calculated formula | C17 H16 Cl3 N3 O |
| SMILES | c1c(ccc2c1C(c1ccccc1)=N(CC(=N2)NC)=O)Cl.C(Cl)Cl |
| Title of publication | Chlordiazepoxide dichloromethane monosolvate |
| Authors of publication | Fischer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1011 |
| a | 7.831 ± 0.0012 Å |
| b | 9.461 ± 0.002 Å |
| c | 12.6947 ± 0.0005 Å |
| α | 94.284 ± 0.011° |
| β | 93.821 ± 0.009° |
| γ | 108.499 ± 0.013° |
| Cell volume | 885.4 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234223.cif 2234223.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. |
2234223.cif 2234223.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234223.cif 2234223.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. | 2234223.cif 2234223.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234223.cif 2234223.hkl |
| 55489 | 2012-05-05 | cif/ Adding structures of 2234223 via cif-deposit CGI script. |
2234223.cif |
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Users of the data should acknowledge the original authors of the
structural data.