Information card for entry 1519965

Structure parameters

• Chemical name: Di(1-butylammonium) DL-tartrate
• Formula: C12 H28 N2 O6
• Calculated formula: C12 H28 N2 O6
• SMILES: C(=O)([C@H]([C@@H](C(=O)[O-])O)O)[O-].CCCC[NH3+].CCCC[NH3+].C(=O)([C@@H]([C@H](C(=O)[O-])O)O)[O-].CCCC[NH3+].CCCC[NH3+]
• Title of publication: Di(1-butylammonium) DL-tartrate
• 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: 580
• a: 13.3732 ± 0.0016 Å
• b: 8.5025 ± 0.0009 Å
• c: 27.693 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3148.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2187
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No