Information card for entry 4112807

Structure parameters

• Common name: Propane hydrate
• Chemical name: clathrate hydrate of propane
• Formula: C24 H336 O136
• Calculated formula: C25.6 H320 O136
• 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: 17.175 ± 0.003 Å
• b: 17.175 ± 0.003 Å
• c: 17.175 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5066.3 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 227
• Hermann-Mauguin space group symbol: F d -3 m :2
• Hall space group symbol: -F 4vw 2vw 3
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No