Information card for entry 4103732

Structure parameters

• Formula: C82 H108 N26 O8 S8
• Calculated formula: C82 H108 N26 O8 S8
• 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: 40.396 ± 0.0013 Å
• b: 20.6327 ± 0.0007 Å
• c: 12.0265 ± 0.0004 Å
• α: 90°
• β: 99.926 ± 0.002°
• γ: 90°
• Cell volume: 9873.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No