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Information card for entry 4512421
Preview
| Coordinates | 4512421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H60 N10 O18 |
|---|---|
| Calculated formula | C62 H50 N10 O18 |
| SMILES | c1(cncc(c1)c1nc2c(cccc2)n1C)c1[nH]c2c(cccc2)[n+]1C.O.c1(C(=O)O)cc(c(cc1C(=O)[O-])C(=O)O)C(=O)[O-].c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)O.c1c(cc(cn1)c1[nH]c2c(cccc2)[n+]1C)c1nc2c(cccc2)n1C.O |
| Title of publication | Cocrystals and Salts of Pyridine-3,5-bis(1-methyl-benzimidazole-2-yl) with Pyromellitic Acid: Aromatic Guest Inclusion and Separation via Benzimidazole‒Carboxylic Acid Heterosynthon |
| Authors of publication | Dey, Avishek; Bera, Saibal; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 318 |
| a | 10.651 ± 0.004 Å |
| b | 11.362 ± 0.004 Å |
| c | 14.732 ± 0.005 Å |
| α | 96.914 ± 0.01° |
| β | 96.252 ± 0.01° |
| γ | 110.223 ± 0.01° |
| Cell volume | 1638.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1908 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.2057 |
| Weighted residual factors for all reflections included in the refinement | 0.2571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.85 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179671 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512421.cif |
| 130465 | 2015-02-04 | cif/ Updating files of 4512417, 4512418, 4512419, 4512420, 4512421, 4512422 Original log message: Adding full bibliography for 4512417--4512422.cif. |
4512421.cif |
| 127820 | 2014-11-22 | cif/ Adding structures of 4512417, 4512418, 4512419, 4512420, 4512421, 4512422 via cif-deposit CGI script. |
4512421.cif |
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Users of the data should acknowledge the original authors of the
structural data.