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Information card for entry 1515236
Preview
| Coordinates | 1515236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dibenzoborole |
|---|---|
| Chemical name | dibenzoborole |
| Formula | C21 H19 B |
| Calculated formula | C21 H19 B |
| SMILES | Cc1cc(C)c(c(c1)C)B1c2ccccc2c2c1cccc2 |
| Title of publication | Heteroarene-fused boroles: what governs the antiaromaticity and Lewis acidity of the borole skeleton? |
| Authors of publication | Iida, Azusa; Sekioka, Anna; Yamaguchi, Shigehiro |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 1461 |
| a | 7.9976 ± 0.001 Å |
| b | 30.448 ± 0.004 Å |
| c | 13.5205 ± 0.0018 Å |
| α | 90° |
| β | 96.2528 ± 0.0005° |
| γ | 90° |
| Cell volume | 3272.8 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515236.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515236.cif |
| 110909 | 2014-04-20 | cif/ Adding structures of 1515236, 1515237, 1515238, 1515239 via cif-deposit CGI script. |
1515236.cif |
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Users of the data should acknowledge the original authors of the
structural data.