Information card for entry 1505080

Structure parameters

• Common name: Trimethylene oxide hydrate
• Formula: C3 H21.33 O8.67
• Calculated formula: C3.12 H21.5733 O8.70667
• Title of publication: Structure, dynamics and ordering in structure i ether clathrate hydrates from single-crystal X-ray diffraction and 2H NMR spectroscopy.
• Authors of publication: Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 39
• Pages of publication: 11366 - 11372
• a: 12.069 ± 0.003 Å
• b: 12.069 ± 0.003 Å
• c: 12.069 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0182
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No