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Information card for entry 7219650
Preview
| Coordinates | 7219650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(4-nitrophenyl)-3-(phenyl)urea |
|---|---|
| Chemical name | 1-(4-nitrophenyl)-3-(phenyl)urea |
| Formula | C13 H11 N3 O3 |
| Calculated formula | C13 H11 N3 O3 |
| SMILES | c1ccc(cc1)NC(=O)Nc1ccc(cc1)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 | 4.59 ± 0.004 Å |
| b | 8.336 ± 0.007 Å |
| c | 15.282 ± 0.013 Å |
| α | 90° |
| β | 96.929 ± 0.017° |
| γ | 90° |
| Cell volume | 580.5 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
7219650.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. |
7219650.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. |
7219650.cif |
| 132458 | 2015-02-26 | cif/ Adding structures of 7219650, 7219651, 7219652, 7219653, 7219654, 7219655, 7219656, 7219657, 7219658, 7219659 via cif-deposit CGI script. |
7219650.cif |
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Users of the data should acknowledge the original authors of the
structural data.