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Information card for entry 4504862
Preview
| Coordinates | 4504862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-[(2-chlorobenzimidazol-1-yl)methyl]-benzamide |
|---|---|
| Formula | C15 H12 Cl N3 O |
| Calculated formula | C15 H12 Cl N3 O |
| SMILES | Clc1n(c2c(n1)cccc2)Cc1cc(ccc1)C(=O)N |
| Title of publication | Syntheses and Crystal Structures of Versatile Supramolecular Reagents Based upon [(Benzimidazol-1-yl)methyl]-benzamides |
| Authors of publication | Aakeröy, Christer B.; Desper, John; Urbina, Joaquin F. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1283 |
| a | 8.8067 ± 0.0007 Å |
| b | 11.8803 ± 0.0012 Å |
| c | 14.0856 ± 0.0015 Å |
| α | 74.8 ± 0.004° |
| β | 72.485 ± 0.005° |
| γ | 68.786 ± 0.004° |
| Cell volume | 1290.5 ± 0.2 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4504862.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. |
4504862.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504862.cif |
| 50021 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504860, 4504861, 4504862, 4504863, 4504864, 4504865 via cif-deposit CGI script. |
4504862.cif |
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Users of the data should acknowledge the original authors of the
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