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Information card for entry 4119201
Preview
| Coordinates | 4119201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | phenoxy(phenyl)(butadienyl)borane |
|---|---|
| Chemical name | phenoxy(phenyl)((1E,3E)-1,2,3,4-tetraphenylbuta-1,3-dienyl)borane |
| Formula | C40 H31 B O |
| Calculated formula | C40 H31 B O |
| SMILES | O(c1ccccc1)B(/C(=C(\C(=C\c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Mechanistic Studies on the Metal-Free Activation of Dihydrogen by Antiaromatic Pentarylboroles |
| Authors of publication | Adrian Y. Houghton; Virve A. Karttunen; Cheng Fan; Warren E. Piers; Heikki M. Tuononen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 941 - 947 |
| a | 11.917 ± 0.0003 Å |
| b | 19.611 ± 0.0003 Å |
| c | 14.274 ± 0.0004 Å |
| α | 90° |
| β | 119.088 ± 0.002° |
| γ | 90° |
| Cell volume | 2915.15 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119201.cif |
| 178963 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92. |
4119201.cif |
| 103272 | 2014-02-27 | cif/ Adding structures of 4119201 via cif-deposit CGI script. |
4119201.cif |
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Users of the data should acknowledge the original authors of the
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