Information card for entry 4103731

Structure parameters

• Formula: C156 H192 N30 O12 S12
• Calculated formula: C108 H120 N30 O6 S6
• Title of publication: Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of Hexaphenylbenzene and Related Compounds
• Authors of publication: Kenneth E. Maly; Thierry Maris; James D. Wuest
• Journal of publication: J. Am. Chem. Soc.
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4306 - 4322
• a: 38.674 ± 0.0009 Å
• b: 38.674 ± 0.0009 Å
• c: 10.01 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12966 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No