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Information card for entry 2241812
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| Coordinates | 2241812.cif |
|---|---|
| Structure factors | 2241812.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-naphthalene boronic acid |
|---|---|
| Chemical name | (Naphthalen-1-yl)boronic acid |
| Formula | C10 H9 B O2 |
| Calculated formula | C10 H9 B O2 |
| SMILES | OB(O)c1cccc2ccccc12 |
| Title of publication | Two forms of (naphthalen-1-yl)boronic acid |
| Authors of publication | Bemisderfer, Kayleigh; Nazarenko, Alexander Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1285 - 1289 |
| a | 9.6655 ± 0.0004 Å |
| b | 6.2286 ± 0.0003 Å |
| c | 29.1778 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1756.58 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241812.cif 2241812.hkl |
| 185786 | 2016-08-13 | cif/ hkl/ Adding structures of 2241812, 2241813 via cif-deposit CGI script. |
2241812.cif 2241812.hkl |
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Users of the data should acknowledge the original authors of the
structural data.