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Information card for entry 2239883
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| Coordinates | 2239883.cif |
|---|---|
| Structure factors | 2239883.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-({[(Thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride dihydrate |
|---|---|
| Formula | C11 H14 Cl N3 O3 S |
| Calculated formula | C11 H14 Cl N3 O3 S |
| SMILES | c1(cccs1)/C=N/NC(=O)c1ccc[nH+]c1.[Cl-].O.O |
| Title of publication | Crystal structure of 3-({[(thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride dihydrate |
| Authors of publication | Chandrasekaran, Thangayyah; Suresh, Mani; Josephine Novina, John; Syed Ali Padusha, Mohamed Khan; Vasuki, Gopalsamy; Kasthuri, Balasubramani |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o976 - o977 |
| a | 7.8781 ± 0.0007 Å |
| b | 8.6928 ± 0.0007 Å |
| c | 11.0999 ± 0.001 Å |
| α | 67.361 ± 0.004° |
| β | 78.21 ± 0.004° |
| γ | 77.119 ± 0.004° |
| Cell volume | 677.97 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239883.cif 2239883.hkl |
| 181317 | 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 2/23/98. |
2239883.cif 2239883.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. |
2239883.cif 2239883.hkl |
| 121865 | 2014-08-10 | cif/ hkl/ Adding structures of 2239883 via cif-deposit CGI script. |
2239883.cif 2239883.hkl |
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Users of the data should acknowledge the original authors of the
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