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Information card for entry 7119203
Preview
| Coordinates | 7119203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 B P S2 |
|---|---|
| Calculated formula | C14 H16 B P S2 |
| SMILES | S(C(=S)[P]([BH3])(c1ccccc1)c1ccccc1)C |
| Title of publication | Reduced thione ligation is preferred over neutral phosphine ligation in diiron biomimics regarding electronic functionality: a spectroscopic and computational investigation. |
| Authors of publication | Yen, Tao-Hung; He, Zong-Cheng; Lee, Gene-Hsiang; Tseng, Mei-Chun; Shen, Yu-Hsuan; Tseng, Tien-Wen; Liaw, Wen-Feng; Chiang, Ming-Hsi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 53 |
| Journal issue | 2 |
| Pages of publication | 332 - 335 |
| a | 11.3924 ± 0.0007 Å |
| b | 9.7151 ± 0.0006 Å |
| c | 13.2754 ± 0.0007 Å |
| α | 90° |
| β | 92.909 ± 0.003° |
| γ | 90° |
| Cell volume | 1467.41 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119203.cif |
| 189729 | 2017-01-01 | cif/ Adding structures of 7119201, 7119202, 7119203, 7119204, 7119205 via cif-deposit CGI script. |
7119203.cif |
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Users of the data should acknowledge the original authors of the
structural data.