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Information card for entry 7215582
Preview
| Coordinates | 7215582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4-bromo-PhC(CN)(=NOH)), 3-bromo-5-methoxypyridine |
|---|---|
| Chemical name | (4-bromo-PhC(CN)(=NOH)), 3-bromo-5-methoxypyridine |
| Formula | C14 H11 Br2 N3 O2 |
| Calculated formula | C14 H11 Br2 N3 O2 |
| SMILES | Brc1ccc(cc1)/C(=N/O)C#N.Brc1cncc(c1)OC |
| Title of publication | Cyanooximes as effective and selective co-crystallizing agents |
| Authors of publication | Aakeröy, Christer B.; Salmon, Debra J.; Smith, Michelle M.; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 439 - 443 |
| a | 6.9907 ± 0.0006 Å |
| b | 8.0552 ± 0.0007 Å |
| c | 15.3027 ± 0.0013 Å |
| α | 79.305 ± 0.005° |
| β | 89.038 ± 0.005° |
| γ | 64.66 ± 0.005° |
| Cell volume | 763.37 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200254 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218432 (current) | 2019-09-18 | cif/7/21/55/ Marked entries 7215582-7215588 as duplicates of entries 7200254-7200260. |
7215582.cif |
| 218431 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215582-7215588. |
7215582.cif |
| 180486 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/55. |
7215582.cif |
| 112524 | 2014-05-02 | cif/ Adding structures of 7215582, 7215583, 7215584, 7215585, 7215586, 7215587, 7215588 via cif-deposit CGI script. |
7215582.cif |
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Users of the data should acknowledge the original authors of the
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