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Information card for entry 2240352
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| Coordinates | 2240352.cif |
|---|---|
| Structure factors | 2240352.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,5-Diethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dithione |
|---|---|
| Formula | C13 H16 N2 S2 |
| Calculated formula | C13 H16 N2 S2 |
| SMILES | S=C1N(c2ccccc2N(C(=S)C1)CC)CC |
| Title of publication | Crystal structure of 1,5-diethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dithione |
| Authors of publication | Lamkaddem, Abderrahman; Harcharras, Mohamed; Shaim, Abdelillah; Zouihri, Hafid; Echchahed, Bousselham; Bi, Wenhua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o83 |
| a | 19.8896 ± 0.0002 Å |
| b | 8.8743 ± 0.0001 Å |
| c | 15.5361 ± 0.0002 Å |
| α | 90° |
| β | 104.087 ± 0.001° |
| γ | 90° |
| Cell volume | 2659.75 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240352.cif 2240352.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240352.cif 2240352.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240352.cif 2240352.hkl |
| 129344 | 2015-01-04 | cif/ hkl/ Adding structures of 2240352 via cif-deposit CGI script. |
2240352.cif 2240352.hkl |
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Users of the data should acknowledge the original authors of the
structural data.