Information card for entry 1519954

Structure parameters

• Chemical name: 1-Butylammonium DL-tartrate DL-tartaric acid monohydrate
• Formula: C12 H25 N O13
• Calculated formula: C12 H25 N O13
• SMILES: C(=O)([C@H]([C@@H](C(=O)O)O)O)O.CCCC[NH3+].C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-].O.C(=O)([C@@H]([C@H](C(=O)O)O)O)O.CCCC[NH3+].C(=O)([C@@H]([C@H](C(=O)O)O)O)[O-].O
• Title of publication: 1-Butylammonium DL-tartrate DL-tartaric acid 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: 581
• a: 4.865 ± 0.002 Å
• b: 9.416 ± 0.003 Å
• c: 19.127 ± 0.012 Å
• α: 98.13 ± 0.03°
• β: 95.13 ± 0.07°
• γ: 97.98 ± 0.03°
• Cell volume: 853.7 ± 0.7 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: 0.1343
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No