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Information card for entry 2235916
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| Coordinates | 2235916.cif |
|---|---|
| Structure factors | 2235916.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(Diphenylamino)benzaldehyde 4-phenylthiosemicarbazone |
|---|---|
| Formula | C26 H22 N4 S |
| Calculated formula | C26 H22 N4 S |
| SMILES | S=C(Nc1ccccc1)N/N=C/c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| Title of publication | 4-(Diphenylamino)benzaldehyde 4-phenylthiosemicarbazone |
| Authors of publication | Mendoza-Meroño, Rafael; Menéndez-Taboada, Laura; García-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2402 - o2403 |
| a | 13.6069 ± 0.0003 Å |
| b | 15.2763 ± 0.0003 Å |
| c | 11.2778 ± 0.0002 Å |
| α | 90° |
| β | 104.094 ± 0.002° |
| γ | 90° |
| Cell volume | 2273.67 ± 0.08 Å3 |
| Cell temperature | 285.4 K |
| Ambient diffraction temperature | 285.4 K |
| Number of distinct elements | 4 |
| 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 | 0.0643 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235916.cif 2235916.hkl |
| 181281 | 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 2/23/59. |
2235916.cif 2235916.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. |
2235916.cif 2235916.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235916.cif 2235916.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. | 2235916.cif 2235916.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235916.cif 2235916.hkl |
| 65997 | 2012-09-06 | cif/ Adding structures of 2235916 via cif-deposit CGI script. |
2235916.cif |
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Users of the data should acknowledge the original authors of the
structural data.