Information card for entry 4108791

Structure parameters

• Common name: 1209 YY-056 1209a2n.CIF, neutron H positions calculated from the X-ray H-positions, unconventional unit cell (not reduced)
• Chemical name: Cyclohexyl 4'-O-cyclohexyl-beta-D-glucopyranosyl- (1->-4)-beta-D-glucopyranoside, solvate with cyclohexane in 3:2 ratio
• Formula: C84 H150 O33
• Calculated formula: C84 H150 O33
• Title of publication: van der Waals versus Hydrogen-Bonding Forces in a Crystalline Analog of Cellotetraose: Cyclohexyl 4'-O-Cyclohexyl β-d-Cellobioside Cyclohexane Solvate
• Authors of publication: Yuko Yoneda; Kurt Mereiter; Christian Jaeger; Lothar Brecker; Paul Kosma; Thomas Rosenau; Alfred French
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16678 - 16690
• a: 10.7024 ± 0.0007 Å
• b: 10.9502 ± 0.0007 Å
• c: 23.4669 ± 0.0015 Å
• α: 80.043 ± 0.001°
• β: 52.828 ± 0.001°
• γ: 89.314 ± 0.001°
• Cell volume: 2143.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No