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Information card for entry 4513643
Preview
| Coordinates | 4513643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | m-nitrodiphenyl urea : TPPO |
|---|---|
| Formula | C31 H26 N3 O4 P |
| Calculated formula | C31 H26 N3 O4 P |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(Nc1cccc(N(=O)=O)c1)Nc1ccccc1 |
| Title of publication | Predicting Cocrystallization Based on Heterodimer Energies: The Case ofN,N′-Diphenylureas and Triphenylphosphine Oxide |
| Authors of publication | Solomos, Marina A.; Mohammadi, Cameron; Urbelis, Jessica H.; Koch, Elizabeth S.; Osborne, Rochelle; Usala, Claire C.; Swift, Jennifer A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 5068 |
| a | 9.7475 ± 0.0012 Å |
| b | 11.6042 ± 0.0014 Å |
| c | 13.018 ± 0.0015 Å |
| α | 77.883 ± 0.002° |
| β | 80.275 ± 0.002° |
| γ | 69.372 ± 0.002° |
| Cell volume | 1340.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513643.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513643.cif |
| 170035 | 2015-11-06 | cif/ Updating files of 4513640, 4513641, 4513642, 4513643, 4513644 Original log message: Adding full bibliography for 4513640--4513644.cif. |
4513643.cif |
| 158316 | 2015-09-26 | cif/ Adding structures of 4513643 via cif-deposit CGI script. |
4513643.cif |
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Users of the data should acknowledge the original authors of the
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