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Information card for entry 7214133
Preview
| Coordinates | 7214133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Isonicotinamide 4-hydroxy-3-nitrobenzoic acid co-crystal |
|---|---|
| Formula | C13 H11 N3 O6 |
| Calculated formula | C13 H11 N3 O6 |
| SMILES | OC(=O)c1ccc(O)c(c1)N(=O)=O.O=C(c1ccncc1)N |
| Title of publication | Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes. |
| Authors of publication | Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 3 |
| Pages of publication | 1150 - 1160 |
| a | 29.713 ± 0.004 Å |
| b | 4.9822 ± 0.0002 Å |
| c | 25.526 ± 0.004 Å |
| α | 90° |
| β | 136.84 ± 0.03° |
| γ | 90° |
| Cell volume | 2584.8 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180472 (current) | 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 7/21/41. |
7214133.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7214133.cif |
| 105767 | 2014-03-12 | cif/ Adding structures of 7214133, 7214134 via cif-deposit CGI script. |
7214133.cif |
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Users of the data should acknowledge the original authors of the
structural data.