Information card for entry 7053355

Structure parameters

• Common name: tetra-n-butylammonium valerate clathrate hydrate
• Chemical name: tetra-n-butylammonium valerate clathrate hydrate
• Formula: C21 H124.6 N O41.8
• Calculated formula: C21 H45 N O41.804
• Title of publication: The structure of the ionic clathrate hydrate of tetrabutylammonium valerate (C4H9)4NC4H9CO2·39.8H2O
• Authors of publication: Rodionova, Tatyana; Komarov, Vladislav; Lipkowski, Janusz; Kuratieva, Natalia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 432
• a: 23.322 ± 0.001 Å
• b: 23.322 ± 0.001 Å
• c: 12.278 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6678.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No