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Information card for entry 4507096
Preview
| Coordinates | 4507096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-Hydroxybenzamide : sebacic acid : H2O (2:1:2) |
|---|---|
| Formula | C12 H18 N O5 |
| Calculated formula | C12 H18 N O5 |
| Title of publication | Synthon Modularity in 4-Hydroxybenzamide–Dicarboxylic Acid Cocrystals |
| Authors of publication | Tothadi, Srinu; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 6188 |
| a | 12.049 ± 0.003 Å |
| b | 5.0649 ± 0.001 Å |
| c | 23.609 ± 0.005 Å |
| α | 90° |
| β | 115.675 ± 0.013° |
| γ | 90° |
| Cell volume | 1298.5 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1528 |
| Weighted residual factors for all reflections included in the refinement | 0.1945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507096.cif |
| 179606 | 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 4/50/70. |
4507096.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507096.cif |
| 71963 | 2013-01-21 | cif/ Adding structures of 4507089, 4507090, 4507091, 4507092, 4507093, 4507094, 4507095, 4507096, 4507097, 4507098, 4507099, 4507100 via cif-deposit CGI script. |
4507096.cif |
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Users of the data should acknowledge the original authors of the
structural data.