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Information card for entry 7241734
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| Coordinates | 7241734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | RR-tartaric acid |
|---|---|
| Formula | C4 H6 O6 |
| Calculated formula | C4 H6 O6 |
| Title of publication | Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid |
| Authors of publication | Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 4 |
| Pages of publication | 1052 - 1058 |
| a | 6.1757 ± 0.0002 Å |
| b | 5.9211 ± 0.0002 Å |
| c | 7.7084 ± 0.0003 Å |
| α | 90° |
| β | 100.434 ± 0.002° |
| γ | 90° |
| Cell volume | 277.212 ± 0.017 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| RFsqd | 0.037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261606 (current) | 2021-02-05 | cif/ Updating files of 7241734, 7241735 Original log message: Adding full bibliography for 7241734--7241735.cif. |
7241734.cif |
| 259730 | 2020-12-10 | cif/ Adding structures of 7241734, 7241735 via cif-deposit CGI script. |
7241734.cif |
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Users of the data should acknowledge the original authors of the
structural data.