Information card for entry 1519978

Structure parameters

• Chemical name: Fumaric acid & 1,1,3,3-tetramethylbutylamine
• Formula: C20 H42 N2 O4
• Calculated formula: C20 H42 N2 O4
• SMILES: [O-]C(=O)/C=C/C(=O)[O-].[NH3+]C(CC(C)(C)C)(C)C.[NH3+]C(CC(C)(C)C)(C)C
• Title of publication: 1,1,3,3-Tetramethylbutylammonium hemifumarate
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 502
• a: 11.569 ± 0.01 Å
• b: 6.307 ± 0.005 Å
• c: 16.676 ± 0.013 Å
• α: 90°
• β: 101.54 ± 0.05°
• γ: 90°
• Cell volume: 1192.2 ± 1.7 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: 0.4101
• Residual factor for significantly intense reflections: 0.1926
• Weighted residual factors for significantly intense reflections: 0.3174
• Weighted residual factors for all reflections included in the refinement: 0.4242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No