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Information card for entry 7218609
Preview
| Coordinates | 7218609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H7 N O2 |
|---|---|
| Calculated formula | C7 H7 N O2 |
| SMILES | c1c(ccc(c1)N)C(=O)O |
| Title of publication | Concerning the crystal morphologies of the α and β polymorphs of p-aminobenzoic acid |
| Authors of publication | Sullivan, Rachel A.; Davey, Roger J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1015 |
| a | 18.562 ± 0.0011 Å |
| b | 3.732 ± 0.0002 Å |
| c | 18.568 ± 0.0012 Å |
| α | 90° |
| β | 93.993 ± 0.006° |
| γ | 90° |
| Cell volume | 1283.15 ± 0.13 Å3 |
| Cell temperature | 101.15 ± 0.1 K |
| Ambient diffraction temperature | 101.15 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.072612 |
| Residual factor for significantly intense reflections | 0.051566 |
| Weighted residual factors for all reflections included in the refinement | 0.134828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07268 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218609.cif |
| 180517 | 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 7/21/86. |
7218609.cif |
| 133212 | 2015-03-06 | cif/ Updating files of 7218609, 7218610 Original log message: Adding full bibliography for 7218609--7218610.cif. |
7218609.cif |
| 126072 | 2014-10-31 | cif/ Adding structures of 7218609, 7218610 via cif-deposit CGI script. |
7218609.cif |
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Users of the data should acknowledge the original authors of the
structural data.