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Information card for entry 4507100
Preview
| Coordinates | 4507100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 4-hydroxybenzamide |
|---|---|
| Formula | C7 H7 N O2 |
| Calculated formula | C7 H7 N O2 |
| SMILES | Oc1ccc(C(=O)N)cc1 |
| 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 | 7.91 ± 0.0016 Å |
| b | 5.274 ± 0.0011 Å |
| c | 8.451 ± 0.0017 Å |
| α | 90° |
| β | 108.78 ± 0.03° |
| γ | 90° |
| Cell volume | 333.78 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.193 |
| Weighted residual factors for all reflections included in the refinement | 0.1956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507100.cif |
| 179607 | 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 4/50/71. |
4507100.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507100.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. |
4507100.cif |
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Users of the data should acknowledge the original authors of the
structural data.