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Information card for entry 7059669
Preview
| Coordinates | 7059669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 N3 P |
|---|---|
| Calculated formula | C27 H22 N3 P |
| SMILES | [P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#C[N-]C#N |
| Title of publication | Effect of anions on the solid-state interplay of symmetric and unsymmetric phosphonium cations |
| Authors of publication | Ling, Irene; Skelton, Brian W.; Sobolev, Alexandre N.; Alias, Yatimah; Khor, Zong Chin; Raston, Colin L. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 25 |
| Pages of publication | 10220 - 10228 |
| a | 11.2149 ± 0.0004 Å |
| b | 16.9072 ± 0.0005 Å |
| c | 11.7093 ± 0.0005 Å |
| α | 90° |
| β | 96.094 ± 0.003° |
| γ | 90° |
| Cell volume | 2207.68 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7059669.cif |
| 257792 | 2020-10-06 | cif/ Updating files of 7059666, 7059667, 7059668, 7059669, 7059670, 7059671, 7059672 Original log message: Adding full bibliography for 7059666--7059672.cif. |
7059669.cif |
| 253953 | 2020-07-06 | cif/ Updating files of 7059666, 7059667, 7059668, 7059669, 7059670, 7059671, 7059672 Original log message: Adding full bibliography for 7059666--7059672.cif. |
7059669.cif |
| 252562 | 2020-06-03 | cif/ Adding structures of 7059666, 7059667, 7059668, 7059669, 7059670, 7059671, 7059672 via cif-deposit CGI script. |
7059669.cif |
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Users of the data should acknowledge the original authors of the
structural data.