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Information card for entry 2242781
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| Coordinates | 2242781.cif |
|---|---|
| Structure factors | 2242781.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methoxybenzoic acid |
|---|---|
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | O=C(O)c1cc(OC)ccc1 |
| Title of publication | Crystal structure of a second monoclinic polymorph of 3-methoxybenzoic acid with <i>Z</i>' = 1 |
| Authors of publication | Chia, Tze Shyang; Kwong, Huey Chong; Wong, Qin Ai; Quah, Ching Kheng; Arafath, Md. Azharul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 8 - 11 |
| a | 3.8018 ± 0.0004 Å |
| b | 15.6027 ± 0.0016 Å |
| c | 11.9755 ± 0.0012 Å |
| α | 90° |
| β | 90.889 ± 0.002° |
| γ | 90° |
| Cell volume | 710.28 ± 0.13 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.0508 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212548 (current) | 2018-12-12 | cif/ hkl/ Adding structures of 2242781 via cif-deposit CGI script. |
2242781.cif 2242781.hkl |
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