Information card for entry 1512261

Structure parameters

• Common name: h26 TBAB clathrate hydrate
• Chemical name: tetra-n-butylammonium bromide clathrate hydrate
• Formula: C16 H88.8 Br N O26.4
• Calculated formula: Br1.06463 N0.375 O16.2458
• Title of publication: Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.
• Authors of publication: Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 36
• Pages of publication: 10677 - 10685
• a: 33.115 ± 0.004 Å
• b: 33.158 ± 0.004 Å
• c: 50.499 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 55449 ± 12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 66
• Hermann-Mauguin space group symbol: C c c m
• Hall space group symbol: -C 2 2c
• Residual factor for all reflections: 0.4876
• Residual factor for significantly intense reflections: 0.4569
• Weighted residual factors for significantly intense reflections: 0.7917
• Weighted residual factors for all reflections included in the refinement: 0.8051
• Goodness-of-fit parameter for all reflections included in the refinement: 6.396
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No