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Information card for entry 1519510
Preview
| Coordinates | 1519510.cif |
|---|---|
| External links | PubChem |
| Formula | C62 H90 F N9 O10 |
|---|---|
| Calculated formula | C62 H90 F N9 O10 |
| SMILES | [F-].O=N(=O)c1cc(NC(=O)c2[n-]c(c(c2c2ccccc2)c2ccccc2)C(=O)Nc2cc(N(=O)=O)cc(N(=O)=O)c2)cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | bis(Tetra-n-butylammonium)N,N'-bis(3,5-dinitrophenyl)-3,4-diphenyl-1H- pyrrolate-2,5-dicarboxamide chloride |
| Authors of publication | Camiolo, S.; Gale, Phil A.; Light, Mark E.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2002 |
| Pages of publication | 22 |
| a | 13.408 ± 0.005 Å |
| b | 15.847 ± 0.005 Å |
| c | 17.023 ± 0.005 Å |
| α | 73.042 ± 0.005° |
| β | 74.733 ± 0.005° |
| γ | 68.046 ± 0.005° |
| Cell volume | 3159.9 ± 1.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.4882 |
| Residual factor for significantly intense reflections | 0.1467 |
| Weighted residual factors for significantly intense reflections | 0.27 |
| Weighted residual factors for all reflections included in the refinement | 0.4036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.812 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519510.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. |
1519510.cif |
| 136089 | 2015-05-12 | cif/ Adding structures of 1519510 via cif-deposit CGI script. |
1519510.cif |
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Users of the data should acknowledge the original authors of the
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