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Information card for entry 7218776
Preview
| Coordinates | 7218776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (bis)vanillic acid (bis)isonicotinamide dihydrate |
|---|---|
| Formula | C14 H16 N2 O6 |
| Calculated formula | C14 H16 N2 O6 |
| SMILES | O(c1c(O)ccc(c1)C(=O)O)C.O.n1ccc(cc1)C(=O)N |
| Title of publication | Co-crystals and co-crystal hydrates of vanillic acid |
| Authors of publication | Jacobs, Ayesha; Amombo Noa, Francoise M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 98 |
| a | 7.9 ± 0.0016 Å |
| b | 13.196 ± 0.003 Å |
| c | 13.735 ± 0.003 Å |
| α | 85.02 ± 0.03° |
| β | 85.32 ± 0.03° |
| γ | 78.68 ± 0.03° |
| Cell volume | 1395.6 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182221 (current) | 2016-04-20 | cif/7 Fixing Z values and formulae |
7218776.cif |
| 180518 | 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 7/21/87. |
7218776.cif |
| 130988 | 2015-02-04 | cif/ Updating files of 7218771, 7218772, 7218773, 7218774, 7218775, 7218776, 7218777 Original log message: Adding full bibliography for 7218771--7218777.cif. |
7218776.cif |
| 127507 | 2014-11-19 | cif/ Adding structures of 7218771, 7218772, 7218773, 7218774, 7218775, 7218776, 7218777 via cif-deposit CGI script. |
7218776.cif |
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Users of the data should acknowledge the original authors of the
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