Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504864
Preview
| Coordinates | 4504864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-[(benzimidazol-1-yl)methyl]benzamide, 4-nitrobenzoic acid |
|---|---|
| Formula | C22 H18 N4 O5 |
| Calculated formula | C22 H18 N4 O5 |
| SMILES | n1(cnc2ccccc12)Cc1cc(ccc1)C(=O)N.c1(ccc(N(=O)=O)cc1)C(=O)O |
| 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 | 7.5178 ± 0.0009 Å |
| b | 9.185 ± 0.0011 Å |
| c | 15.085 ± 0.0015 Å |
| α | 105.516 ± 0.006° |
| β | 100.6 ± 0.007° |
| γ | 100.339 ± 0.008° |
| Cell volume | 957.4 ± 0.2 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0794 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| 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. |
4504864.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. |
4504864.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504864.cif |
| 50021 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504860, 4504861, 4504862, 4504863, 4504864, 4504865 via cif-deposit CGI script. |
4504864.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.