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Information card for entry 4508138
Preview
| Coordinates | 4508138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2,4-dihydroxybenzoic acid).(nicotinamide) Form I |
|---|---|
| Formula | C13 H12 N2 O5 |
| Calculated formula | C13 H12 N2 O5 |
| SMILES | c1(c(cc(cc1)O)O)C(=O)O.c1(cnccc1)C(=O)N |
| 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 | 5.8411 ± 0.0009 Å |
| b | 8.1695 ± 0.0014 Å |
| c | 13.4181 ± 0.0019 Å |
| α | 96.617 ± 0.005° |
| β | 91.353 ± 0.004° |
| γ | 94.753 ± 0.007° |
| Cell volume | 633.49 ± 0.17 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4508138.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4508138.cif |
| 88834 | 2013-10-09 | cif/ Adding structures of 4508134, 4508135, 4508136, 4508137, 4508138, 4508139, 4508140, 4508141, 4508142 via cif-deposit CGI script. |
4508138.cif |
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Users of the data should acknowledge the original authors of the
structural data.