Information card for entry 7241735

Structure parameters

• Chemical name: RR-tartaric acid
• Formula: C4 H6 O6
• Calculated formula: C4 H6 O6
• SMILES: O=C(O)[C@H](O)[C@@H](O)C(=O)O
• 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 ų
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No