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Information card for entry 4512417
Preview
| Coordinates | 4512417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H52 N10 O10 |
|---|---|
| Calculated formula | C56 H52 N10 O10 |
| SMILES | c1ncc(cc1c1nc2c(cccc2)n1C)c1n(c2c(cccc2)n1)C.c1(cc(C(=O)O)c(cc1C(=O)O)C(=O)O)C(=O)O.C(O)C.c1c(cc(cn1)c1n(c2c(cccc2)n1)C)c1n(c2c(cccc2)n1)C.C(C)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 | 7.59 ± 0.003 Å |
| b | 11.339 ± 0.005 Å |
| c | 15.138 ± 0.006 Å |
| α | 76.868 ± 0.014° |
| β | 89.863 ± 0.013° |
| γ | 75.754 ± 0.013° |
| Cell volume | 1227.8 ± 0.9 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 | 0.1793 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.1899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
| 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. |
4512417.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. |
4512417.cif |
| 127820 | 2014-11-22 | cif/ Adding structures of 4512417, 4512418, 4512419, 4512420, 4512421, 4512422 via cif-deposit CGI script. |
4512417.cif |
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Users of the data should acknowledge the original authors of the
structural data.