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Information card for entry 1515238
Preview
| Coordinates | 1515238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (benzofrano)(benzo)borole |
|---|---|
| Chemical name | (benzofrano)(benzo)borole |
| Formula | C23 H19 B O |
| Calculated formula | C23 H19 B O |
| SMILES | B1(c2c(c3c1cccc3)oc1c2cccc1)c1c(cc(cc1C)C)C |
| 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 | 25.956 ± 0.008 Å |
| b | 8.077 ± 0.003 Å |
| c | 16.85 ± 0.005 Å |
| α | 90° |
| β | 105.859 ± 0.0011° |
| γ | 90° |
| Cell volume | 3398.1 ± 1.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1669 |
| Weighted residual factors for all reflections included in the refinement | 0.1748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
1515238.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. |
1515238.cif |
| 110909 | 2014-04-20 | cif/ Adding structures of 1515236, 1515237, 1515238, 1515239 via cif-deposit CGI script. |
1515238.cif |
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Users of the data should acknowledge the original authors of the
structural data.