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Information card for entry 7215588
Preview
| Coordinates | 7215588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | MS 512 1-(4-pyridylmethyl)-5,6-Me2benzimidazole, 4-F- PhC(CN)(NOH) |
|---|---|
| Chemical name | MS 512 1-(4-pyridylmethyl)-5,6-Me2benzimidazole, 4-F-PhC(CN)(NOH) |
| Formula | C23 H20 F N5 O |
| Calculated formula | C23 H20 F N5 O |
| SMILES | n1(cnc2cc(c(cc12)C)C)Cc1ccncc1.c1(ccc(F)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 | 16.1659 ± 0.0012 Å |
| b | 6.4146 ± 0.0005 Å |
| c | 21.0074 ± 0.0016 Å |
| α | 90° |
| β | 105.945 ± 0.005° |
| γ | 90° |
| Cell volume | 2094.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1597 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200260 |
| 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. |
7215588.cif |
| 218431 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215582-7215588. |
7215588.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. |
7215588.cif |
| 112524 | 2014-05-02 | cif/ Adding structures of 7215582, 7215583, 7215584, 7215585, 7215586, 7215587, 7215588 via cif-deposit CGI script. |
7215588.cif |
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Users of the data should acknowledge the original authors of the
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