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Information card for entry 4508137
Preview
| Coordinates | 4508137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2,4-dihydroxybenzoic acid).(nicotinamide) methanol solvate |
|---|---|
| Formula | C14 H16 N2 O6 |
| Calculated formula | C14 H16 N2 O6 |
| SMILES | c1(c(cc(cc1)O)O)C(=O)O.c1(cnccc1)C(=O)N.CO |
| Title of publication | Polymorphic Co-crystals from Polymorphic Co-crystal Formers: Competition between Carboxylic Acid...Pyridine and Phenol...Pyridine Hydrogen Bonds |
| Authors of publication | Lemmerer, Andreas; Adsmond, Daniel A.; Esterhuysen, Catharine; Bernstein, Joel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3935 |
| a | 7.042 ± 0.006 Å |
| b | 7.28 ± 0.006 Å |
| c | 14.536 ± 0.011 Å |
| α | 77.364 ± 0.015° |
| β | 80.549 ± 0.017° |
| γ | 65.514 ± 0.015° |
| Cell volume | 659.5 ± 0.9 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 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 | 0.095 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1666 |
| Weighted residual factors for all reflections included in the refinement | 0.1944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179617 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508137.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4508137.cif |
| 88834 | 2013-10-09 | cif/ Adding structures of 4508134, 4508135, 4508136, 4508137, 4508138, 4508139, 4508140, 4508141, 4508142 via cif-deposit CGI script. |
4508137.cif |
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Users of the data should acknowledge the original authors of the
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