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Information card for entry 2231243
Preview
| Coordinates | 2231243.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(4-Chlorophenyl)naphtho[1,8-<i>de</i>][1,3,2]diazaborinane |
|---|---|
| Formula | C16 H12 B Cl N2 |
| Calculated formula | C16 H12 B Cl N2 |
| SMILES | Clc1ccc(cc1)B1Nc2cccc3cccc(N1)c23 |
| Title of publication | 2-(4-Chlorophenyl)naphtho[1,8-<i>de</i>][1,3,2]diazaborinane |
| Authors of publication | Akerman, Matthew P.; Robinson, Ross S.; Slabber, Cathryn A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1873 |
| a | 4.7165 ± 0.0002 Å |
| b | 10.2815 ± 0.0004 Å |
| c | 13.5711 ± 0.0006 Å |
| α | 90° |
| β | 96.555 ± 0.004° |
| γ | 90° |
| Cell volume | 653.8 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231243.cif |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231243.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231243.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231243.cif |
| 27157 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231243 via cif-deposit CGI script. |
2231243.cif |
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