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Information card for entry 1505173
Preview
| Coordinates | 1505173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-[(1-benzimidazolyl)methyl]-3-[(1-pyrazolyl)methyl]benzene (3,5-diNO2PhCOOH)2 |
|---|---|
| Formula | C32 H24 N8 O12 |
| Calculated formula | C32 H24 N8 O12 |
| SMILES | n1(c[nH+]c2ccccc12)Cc1cc(ccc1)Cn1nccc1.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1.c1(N(=O)=O)cc(C(=O)[O-])cc(N(=O)=O)c1 |
| Title of publication | Cocrystal or Salt: Does It Really Matter? |
| Authors of publication | Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2007 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 317 |
| a | 9.7657 ± 0.0006 Å |
| b | 11.7691 ± 0.0007 Å |
| c | 14.0803 ± 0.0009 Å |
| α | 86.227 ± 0.001° |
| β | 74.163 ± 0.001° |
| γ | 86.202 ± 0.001° |
| Cell volume | 1551.53 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505173.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505173.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505173.cif |
| 45390 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505170, 1505171, 1505172, 1505173 via cif-deposit CGI script. |
1505173.cif |
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Users of the data should acknowledge the original authors of the
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