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Information card for entry 8103367
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| Coordinates | 8103367.cif |
|---|---|
| External links | PubChem |
| Formula | C15 H12 Br2 N2 O2 |
|---|---|
| Calculated formula | C15 H12 Br2 N2 O2 |
| SMILES | Brc1c(O)c(/C=N/c2cc(C(=N\O)\C)ccc2)cc(Br)c1 |
| Title of publication | Crystal structure of 1-{3-[(E)-3,5-dibromo-2-hydroxybenzylideneamino]phenyl}ethanone oxime, C15H12Br2N2O2 |
| Authors of publication | Li Xu; Tian-Hao Zhao; Jiao Wang; Sen-Hua Liu; Guo-Hua Liu; Xi Fang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 2 |
| Pages of publication | 187 |
| a | 12.6952 ± 0.0014 Å |
| b | 9.3693 ± 0.0013 Å |
| c | 13.8755 ± 0.0018 Å |
| α | 90° |
| β | 114.94 ± 0.001° |
| γ | 90° |
| Cell volume | 1496.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1543 |
| Weighted residual factors for all reflections included in the refinement | 0.1745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103367.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103367.cif |
| 176728 | 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 8. |
8103367.cif |
| 62128 | 2012-07-07 | cif/ Adding structures of 8103367 via cif-deposit CGI script. |
8103367.cif |
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Users of the data should acknowledge the original authors of the
structural data.