Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507098
Preview
| Coordinates | 4507098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 4-hydroxybenzamide-hemihydrate |
|---|---|
| Formula | C7 H8 N O2.5 |
| Calculated formula | C7 H8 N O2.5 |
| SMILES | Oc1ccc(cc1)C(=O)N.O |
| 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 | 16.685 ± 0.004 Å |
| b | 9.355 ± 0.002 Å |
| c | 9.079 ± 0.003 Å |
| α | 90° |
| β | 100.796 ± 0.009° |
| γ | 90° |
| Cell volume | 1392 ± 0.6 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 | 0.0884 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1557 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.251 |
| 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. |
4507098.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. |
4507098.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507098.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4507098.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. |
4507098.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.