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Information card for entry 7211804
Preview
| Coordinates | 7211804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'- bipyridine |
|---|---|
| Chemical name | 2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'-bipyridine |
| Formula | C44 H40 N4 O12 |
| Calculated formula | C44 H40 N4 O12 |
| SMILES | [O-]C(=O)c1c(c(C(=O)O)c(c(c1C)C(=O)[O-])C)C.OC(=O)c1c(c(c(c(c1C)C(=O)O)C)C(=O)O)C.[nH+]1ccc(c2cc[nH+]cc2)cc1.n1ccc(c2ccncc2)cc1 |
| Title of publication | Hydrogen-bond networks in the binary complexes of trigonal molecules with 4,4′-bipyridine |
| Authors of publication | Saha, Binoy K.; Bhattacharya, Suman |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2369 |
| a | 8.7366 ± 0.001 Å |
| b | 14.4942 ± 0.0016 Å |
| c | 16.4072 ± 0.0018 Å |
| α | 104.605 ± 0.002° |
| β | 94.579 ± 0.002° |
| γ | 101.574 ± 0.002° |
| Cell volume | 1950.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0848 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1516 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211804.cif |
| 180449 | 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 7/21/18. |
7211804.cif |
| 92406 | 2014-01-12 | cif/ Adding structures of 7211804, 7211805 via cif-deposit CGI script. |
7211804.cif |
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Users of the data should acknowledge the original authors of the
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