Information card for entry 7204819

Structure parameters

• Formula: C39.39 H33.78 O3.22
• Calculated formula: C39.4 H30 O3.2
• Title of publication: Versatility in stabilization of crystalline inclusion complexes of a bulky diol host by various closely related acidic and ester guests
• Authors of publication: Ingeborg Csöregh; Shinya Hirano; Shinji Toyota; Petra Bombicz; Fumio Toda
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 60 - 69
• a: 35.267 ± 0.003 Å
• b: 35.267 ± 0.003 Å
• c: 12.53 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13496.4 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No