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Information card for entry 2240141
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| Coordinates | 2240141.cif |
|---|---|
| Structure factors | 2240141.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[2-(3-Phenylallylidene)hydrazin-1-yl]thiocarbonylsulfanylmethyl}pyridinium chloride |
|---|---|
| Formula | C16 H16 Cl N3 S2 |
| Calculated formula | C16 H16 Cl N3 S2 |
| SMILES | [Cl-].S=C(SCc1[nH+]cccc1)N/N=C/C=C/c1ccccc1 |
| Title of publication | Crystal structure of 2-{[2-(3-phenylallylidene)hydrazin-1-yl]thiocarbonylsulfanylmethyl}pyridinium chloride |
| Authors of publication | Low, May Lee; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1207 - o1208 |
| a | 24.2206 ± 0.0008 Å |
| b | 8.2838 ± 0.0002 Å |
| c | 8.3206 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1669.43 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0344 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240141.cif 2240141.hkl |
| 181321 | 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 2/24/01. |
2240141.cif 2240141.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2240141.cif 2240141.hkl |
| 125975 | 2014-10-30 | cif/ hkl/ Adding structures of 2240141 via cif-deposit CGI script. |
2240141.cif 2240141.hkl |
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Users of the data should acknowledge the original authors of the
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