Information card for entry 7215876

Structure parameters

• Common name: sodium hydrogen D,L-tartrate monohydrate
• Formula: C4 H7 Na O7
• Calculated formula: C4 H7 Na O7
• SMILES: [Na+].O=C(O)[C@H](O)[C@@H](O)C(=O)[O-].O.[Na+].O=C(O)[C@@H](O)[C@H](O)C(=O)[O-].O
• Title of publication: Interplay between hydrogen bonding and metal coordination in alkali metal tartrates and hydrogen tartrates
• Authors of publication: Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, M.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 6.4939 ± 0.0017 Å
• b: 7.0655 ± 0.0011 Å
• c: 7.978 ± 0.002 Å
• α: 91.64 ± 0.016°
• β: 101.564 ± 0.009°
• γ: 110.577 ± 0.014°
• Cell volume: 333.78 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No