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Information card for entry 4500433
Preview
| Coordinates | 4500433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | p-methyl benzoic acid |
|---|---|
| Formula | C8 H8 O2 |
| Calculated formula | C8 H8 O2 |
| Title of publication | Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering |
| Authors of publication | Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 616 |
| a | 7.2832 ± 0.0003 Å |
| b | 7.4255 ± 0.0003 Å |
| c | 7.81 ± 0.0003 Å |
| α | 96.067 ± 0.002° |
| β | 108.353 ± 0.002° |
| γ | 117.701 ± 0.002° |
| Cell volume | 338.6 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| RFsqd | 0.028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.917 |
| Diffraction radiation probe | x-ray |
| 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. |
4500433.cif |
| 179535 | 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 4/50/04. |
4500433.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500433.cif |
| 34495 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500433 via cif-deposit CGI script. |
4500433.cif |
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Users of the data should acknowledge the original authors of the
structural data.