Information card for entry 1519904

Structure parameters

• Chemical name: 1,1,3,3-Tetramethylbutylammonium malate
• Formula: C12 H25 N O5
• Calculated formula: C12 H25 N O5
• SMILES: C(=O)([C@H](CC(=O)O)O)[O-].CC(CC(C)(C)[NH3+])(C)C
• Title of publication: 1,1,3,3-Tetramethylbutylammonium malate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 560
• a: 6.1782 ± 0.0003 Å
• b: 7.5786 ± 0.0003 Å
• c: 8.0969 ± 0.0003 Å
• α: 100.526 ± 0.002°
• β: 91.585 ± 0.002°
• γ: 107.06 ± 0.002°
• Cell volume: 355 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No