Information card for entry 4112810

Structure parameters

• Common name: Ethine hydrate
• Chemical name: clathrate hydrate of ethine
• Formula: C14.2 H60.2 O46
• Calculated formula: C16.056 H92 O46
• 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: 11.895 ± 0.003 Å
• b: 11.895 ± 0.003 Å
• c: 11.895 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1683 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 223
• Hermann-Mauguin space group symbol: P m -3 n
• Hall space group symbol: -P 4n 2 3
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No