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Information card for entry 2239766
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| Coordinates | 2239766.cif |
|---|---|
| Structure factors | 2239766.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Bromo-2-[(phenylimino)methyl]phenol |
|---|---|
| Formula | C13 H10 Br N O |
| Calculated formula | C13 H10 Br N O |
| SMILES | Brc1ccc(c(c1)/C=N/c1ccccc1)O |
| Title of publication | 4-Bromo-2-[(phenylimino)methyl]phenol |
| Authors of publication | Yan, Xu-Xiu; Lu, Li-Ping; Zhu, Miao-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o853 |
| a | 12.353 ± 0.003 Å |
| b | 4.5092 ± 0.0009 Å |
| c | 19.778 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1101.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2239766.cif 2239766.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239766.cif 2239766.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239766.cif 2239766.hkl |
| 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. |
2239766.cif 2239766.hkl |
| 120017 | 2014-07-11 | cif/ hkl/ Adding structures of 2239766 via cif-deposit CGI script. |
2239766.cif 2239766.hkl |
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Users of the data should acknowledge the original authors of the
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