Information card for entry 8107475

Structure parameters

• Formula: C27 H44 N4 O7 S
• Calculated formula: C27 H44 N4 O7 S
• Title of publication: Crystal structure of tetrapropylammonium guanidinium 4,4′-sulfonyldibenzoate monohydrate, C27H44N4O7S
• Authors of publication: Lin, Na; Sun, Ruiqin; Li, Xiaofang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 487 - 489
• a: 10.216 ± 0.003 Å
• b: 18.133 ± 0.005 Å
• c: 17.036 ± 0.005 Å
• α: 90°
• β: 98.371 ± 0.003°
• γ: 90°
• Cell volume: 3122.2 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No