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Information card for entry 7215584
Preview
| Coordinates | 7215584.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4-bromo-PhC(CN)(=NOH)), 1-(4-bromobenzyl)benzimidazole |
|---|---|
| Chemical name | (4-bromo-PhC(CN)(=NOH)), 1-(4-bromobenzyl)benzimidazole |
| Formula | C22 H16 Br2 N4 O |
| Calculated formula | C22 H16 Br2 N4 O |
| SMILES | Brc1ccc(cc1)Cn1cnc2ccccc12.Brc1ccc(cc1)C(=N\O)\C#N |
| 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 | 5.3033 ± 0.0006 Å |
| b | 13.2294 ± 0.0015 Å |
| c | 15.0601 ± 0.0017 Å |
| α | 102.536 ± 0.002° |
| β | 99.505 ± 0.002° |
| γ | 94.752 ± 0.002° |
| Cell volume | 1009.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200256 |
| 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. |
7215584.cif |
| 218431 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215582-7215588. |
7215584.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. |
7215584.cif |
| 112524 | 2014-05-02 | cif/ Adding structures of 7215582, 7215583, 7215584, 7215585, 7215586, 7215587, 7215588 via cif-deposit CGI script. |
7215584.cif |
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Users of the data should acknowledge the original authors of the
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