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Information card for entry 2312290
Preview
| Coordinates | 2312290.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (S)-(+)-Ibuprofen |
|---|---|
| Chemical name | (S)-(+)-Ibuprofen |
| Formula | C13 H18 O2 |
| Calculated formula | C13 H18 O2 |
| Title of publication | Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data |
| Authors of publication | Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas |
| Journal of publication | Acta Crystallographica Section A Foundations and Advances |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 5 |
| Pages of publication | 427 - 439 |
| a | 12.368 ± 0.004 Å |
| b | 8.021 ± 0.003 Å |
| c | 13.536 ± 0.005 Å |
| α | 90° |
| β | 112.24 ± 0.03° |
| γ | 90° |
| Cell volume | 1242.9 ± 0.8 Å3 |
| Cell temperature | 95.15 K |
| Ambient diffraction temperature | 95.15 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.211 |
| Residual factor for significantly intense reflections | 0.1902 |
| Weighted residual factors for significantly intense reflections | 0.3933 |
| Weighted residual factors for all reflections included in the refinement | 0.4139 |
| Goodness-of-fit parameter for significantly intense reflections | 2.4974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.3539 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.0251 Å |
| Diffraction radiation type | electrons200keV |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286386 (current) | 2023-09-18 | cif/ Adding structures of 2312286, 2312287, 2312288, 2312289, 2312290, 2312291, 2312292, 2312293, 2312294, 2312295, 2312296, 2312297, 2312298, 2312299, 2312300 via cif-deposit CGI script. |
2312290.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.