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Information card for entry 4504813
Preview
| Coordinates | 4504813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4-bromo-phenylacetonitrile oxime)2, 1,4-di[(1-benzimidazolyl)methyl]benzene |
|---|---|
| Formula | C38 H28 Br2 N8 O2 |
| Calculated formula | C38 H28 Br2 N8 O2 |
| SMILES | Brc1ccc(cc1)/C(=N/O)C#N.c1n(c2c(cccc2)n1)Cc1ccc(cc1)Cn1cnc2ccccc12.Brc1ccc(cc1)C(=N\O)\C#N |
| Title of publication | Cyanophenyloximes: Reliable and Versatile Tools for Hydrogen-Bond Directed Supramolecular Synthesis of Cocrystals |
| Authors of publication | Aakeröy, Christer B.; Salmon, Debra J.; Smith, Michelle M.; Desper, John |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 1033 |
| a | 11.436 ± 0.004 Å |
| b | 5.64 ± 0.002 Å |
| c | 26.449 ± 0.009 Å |
| α | 90° |
| β | 99.252 ± 0.005° |
| γ | 90° |
| Cell volume | 1683.7 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504813.cif |
| 179583 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48. |
4504813.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504813.cif |
| 47557 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504813, 4504814, 4504815, 4504816, 4504817, 4504818 via cif-deposit CGI script. |
4504813.cif |
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Users of the data should acknowledge the original authors of the
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