Information card for entry 8107019

Structure parameters

• Formula: C22 H43.33 N2 O3.67 S
• Calculated formula: C22 H43.3334 N2 O3.6667 S
• Title of publication: Crystal structure of tetrabutylammonium 4-aminobenzenesulfonate 2/3 hydrate, C22H42N2O3S · 2/3 H2O
• Authors of publication: Cai, Yuanyuan; Sun, Ning
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 827 - 829
• a: 9.5273 ± 0.0001 Å
• b: 14.885 ± 0.0002 Å
• c: 17.582 ± 0.0002 Å
• α: 90°
• β: 91.188 ± 0.001°
• γ: 90°
• Cell volume: 2492.84 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No