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Information card for entry 4350515
Preview
| Coordinates | 4350515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 B P Se |
|---|---|
| Calculated formula | C27 H24 B P Se |
| SMILES | [Se]=P1(c2ccccc2)c2ccccc2B(c2ccccc12)c1c(cc(cc1C)C)C |
| Title of publication | Tuning of the optical properties and Lewis acidity of dibenzopnictogenaborins by modification on bridging main group elements. |
| Authors of publication | Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 22 |
| Pages of publication | 9137 - 9144 |
| a | 9.254 ± 0.003 Å |
| b | 14.834 ± 0.007 Å |
| c | 17.483 ± 0.008 Å |
| α | 86.106 ± 0.015° |
| β | 80.21 ± 0.014° |
| γ | 76.791 ± 0.013° |
| Cell volume | 2301.4 ± 1.7 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301841 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure. |
4350515.cif |
| 239913 | 2019-11-25 | cif/ Adding structures of 4350515 via cif-deposit CGI script. |
4350515.cif |
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Users of the data should acknowledge the original authors of the
structural data.