Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7215585
Preview
| Coordinates | 7215585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-bromo-PhC(CN)(N=OH), (3-((5,6-dimethylbenzimidazol-1- yl)methyl)PhCN |
|---|---|
| Chemical name | 4-bromo-PhC(CN)(N=OH), (3-[(5,6-dimethylbenzimidazol-1-yl)methyl]PhCN |
| Formula | C25 H20 Br N5 O |
| Calculated formula | C25 H20 Br N5 O |
| SMILES | Brc1ccc(cc1)/C(=N/O)C#N.n1(cnc2cc(c(cc12)C)C)Cc1cc(ccc1)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 | 6.039 ± 0.003 Å |
| b | 13.982 ± 0.006 Å |
| c | 14.166 ± 0.006 Å |
| α | 70.067 ± 0.019° |
| β | 83.78 ± 0.03° |
| γ | 82.22 ± 0.03° |
| Cell volume | 1111.6 ± 0.9 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 | 0.2524 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.2081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.795 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200257 |
| 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. |
7215585.cif |
| 218431 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215582-7215588. |
7215585.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. |
7215585.cif |
| 112524 | 2014-05-02 | cif/ Adding structures of 7215582, 7215583, 7215584, 7215585, 7215586, 7215587, 7215588 via cif-deposit CGI script. |
7215585.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.