Information card for entry 1519955

Structure parameters

• Chemical name: 1-Butylammonium DL-tartrate hydrate
• Formula: C8 H19 N O7
• Calculated formula: C8 H19 N O7
• SMILES: C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].CCCC[NH3+].O.C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].CCCC[NH3+].O
• Title of publication: 1-Butylammonium DL-tartrate monohydrate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 582
• a: 7.388 ± 0.003 Å
• b: 14.227 ± 0.005 Å
• c: 21.744 ± 0.008 Å
• α: 90°
• β: 93.87 ± 0.03°
• γ: 90°
• Cell volume: 2280.3 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No