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Information card for entry 7119122
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| Coordinates | 7119122.cif |
|---|
| Common name | Biphenyl-1,2-oxaborine |
|---|---|
| Formula | C40 H29 B O |
| Calculated formula | C40 H29 B O |
| SMILES | O1C(=C(C(=C(B1c1ccc(cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Oxygen insertion into boroles as a route to 1,2-oxaborines |
| Authors of publication | Sam Yruegas; Dayna C. Patterson; Caleb D. Martin |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6658 |
| a | 10.5923 ± 0.0005 Å |
| b | 11.7946 ± 0.0007 Å |
| c | 12.5909 ± 0.0007 Å |
| α | 91.8608 ± 0.0017° |
| β | 94.7506 ± 0.0015° |
| γ | 113.478 ± 0.0015° |
| Cell volume | 1434.13 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185753 (current) | 2016-08-11 | cif/ Adding structures of 7119121, 7119122 via cif-deposit CGI script. |
7119122.cif |
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Users of the data should acknowledge the original authors of the
structural data.