Information card for entry 1502710

Structure parameters

• Common name: tetrabutylammonium chloride TS I clathrate hydrate
• Chemical name: tetrabutylammonium chloride clathrate hydrate
• Formula: C16 H96 Cl N O30
• Calculated formula: C16 H36 Cl0.5776 N O32.9472
• Title of publication: Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.
• Authors of publication: Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 36
• Pages of publication: 11838 - 11846
• a: 23.488 ± 0.004 Å
• b: 23.488 ± 0.004 Å
• c: 12.529 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6912 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 84
• Hermann-Mauguin space group symbol: P 42/m
• Hall space group symbol: -P 4c
• Residual factor for all reflections: 0.1515
• Residual factor for significantly intense reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.3536
• Weighted residual factors for all reflections included in the refinement: 0.3719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No