Information card for entry 4112806

Structure parameters

• Chemical name: clathrate hydrate of adamantane and methane
• Formula: C14.5 H102 O34
• Calculated formula: C15.916 H100.424 O34
• Title of publication: Gas Hydrate Single-Crystal Structure Analyses
• Authors of publication: Michael T. Kirchner; Roland Boese; W. Edward Billups; Lewis R. Norman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9407 - 9412
• a: 12.3304 ± 0.0017 Å
• b: 12.3304 ± 0.0017 Å
• c: 9.9206 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1306.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No