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Information card for entry 7219651
Preview
| Coordinates | 7219651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(4-nitrophenyl)-3-phenyl thiourea |
|---|---|
| Formula | C13 H11 N3 O2 S |
| Calculated formula | C13 H11 N3 O2 S |
| SMILES | c1(ccc(cc1)NC(=S)Nc1ccccc1)N(=O)=O |
| Title of publication | Electron density distribution studies as a tool to explore the behaviour of thiourea-based anion receptors |
| Authors of publication | Kirby, Isabelle L.; Pitak, Mateusz B.; Wilson, Claire; Gale, Philip A.; Coles, Simon J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 14 |
| Pages of publication | 2815 |
| a | 5.6328 ± 0.0007 Å |
| b | 7.7579 ± 0.0009 Å |
| c | 28.178 ± 0.004 Å |
| α | 90° |
| β | 92.324 ± 0.007° |
| γ | 90° |
| Cell volume | 1230.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219651.cif |
| 180527 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96. |
7219651.cif |
| 134930 | 2015-04-06 | cif/ Updating files of 7219650, 7219651, 7219652, 7219653, 7219654, 7219655, 7219656, 7219657, 7219658, 7219659 Original log message: Adding full bibliography for 7219650--7219659.cif. |
7219651.cif |
| 132458 | 2015-02-26 | cif/ Adding structures of 7219650, 7219651, 7219652, 7219653, 7219654, 7219655, 7219656, 7219657, 7219658, 7219659 via cif-deposit CGI script. |
7219651.cif |
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Users of the data should acknowledge the original authors of the
structural data.