Information card for entry 7118920

Structure parameters

• Formula: C17.09 H116.4 Br N O38
• Calculated formula: C17.0779 H85.3136 Br N4 O38
• Title of publication: Selective occupancy of methane by cage symmetry in TBAB ionic clathrate hydrate.
• Authors of publication: Muromachi, Sanehiro; Udachin, Konstantin A.; Alavi, Saman; Ohmura, Ryo; Ripmeester, John A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5621 - 5624
• a: 21.0329 ± 0.0015 Å
• b: 12.5972 ± 0.0009 Å
• c: 12.0333 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3188.3 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 51
• Hermann-Mauguin space group symbol: P m m a
• Hall space group symbol: -P 2a 2a
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No