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Information card for entry 7053547
Preview
| Coordinates | 7053547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(4-trifluoromethyl)phenyl-2,3,4,5-tetraphenyl-1H-phosphole- 1-oxide |
|---|---|
| Chemical name | 1-(4-trifluoromethyl)phenyl-2,3,4,5-tetraphenyl-1H-phosphole-1-oxide |
| Formula | C35 H24 F3 O P |
| Calculated formula | C35 H24 F3 O P |
| SMILES | P1(=O)(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C(F)(F)F |
| Title of publication | Intense fluorescence of 1-aryl-2,3,4,5-tetraphenylphosphole oxides in the crystalline state |
| Authors of publication | Fukazawa, Aiko; Ichihashi, Yasunori; Yamaguchi, Shigehiro |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 8 |
| Pages of publication | 1537 |
| a | 6.2429 ± 0.0016 Å |
| b | 21.249 ± 0.005 Å |
| c | 20.413 ± 0.005 Å |
| α | 90° |
| β | 97.4377 ± 0.0014° |
| γ | 90° |
| Cell volume | 2685.1 ± 1.1 Å3 |
| Cell temperature | 84 ± 2 K |
| Ambient diffraction temperature | 84 ± 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 | 0.1138 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053547.cif |
| 180089 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35. |
7053547.cif |
| 93715 | 2014-01-13 | cif/ Adding structures of 7053544, 7053545, 7053546, 7053547 via cif-deposit CGI script. |
7053547.cif |
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Users of the data should acknowledge the original authors of the
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