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Information card for entry 2019489
Preview
| Coordinates | 2019489.cif |
|---|---|
| Structure factors | 2019489.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Aminobenzoic acid |
|---|---|
| Formula | C7 H7 N O2 |
| Calculated formula | C7 H7 N O2 |
| SMILES | OC(=O)c1ccc(cc1)N |
| Title of publication | The structural properties of a noncentrosymmetric polymorph of 4-aminobenzoic acid |
| Authors of publication | Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 323 - 325 |
| a | 26.9945 ± 0.0008 Å |
| b | 3.7322 ± 0.0003 Å |
| c | 12.6731 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1276.8 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019489.cif 2019489.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019489.cif 2019489.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019489.cif 2019489.hkl |
| 110639 | 2014-04-19 | cif/ hkl/ Adding structures of 2019489 via cif-deposit CGI script. |
2019489.cif 2019489.hkl |
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Users of the data should acknowledge the original authors of the
structural data.