Information card for entry 7244994

Structure parameters

• Formula: C16.61 H102.08 Cl N O33.04
• Calculated formula: C16.6111 H85.293 Cl1.026 N O34.2641
• Title of publication: Structural CO2 capture preference of semiclathrate hydrate formed with tetra-n-butylammonium chloride
• Authors of publication: Muromachi, Sanehiro; Takeya, Satoshi; Alavi, Saman; Ripmeester, John A.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 23.557 ± 0.003 Å
• b: 23.557 ± 0.003 Å
• c: 12.4259 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6895.5 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No