Information card for entry 4103736

Structure parameters

• Formula: C52 H66 N20 O6 S4
• Calculated formula: C52 H66 N20 O6 S4
• 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: 34.706 ± 0.002 Å
• b: 14.9704 ± 0.0009 Å
• c: 12.0264 ± 0.0007 Å
• α: 90°
• β: 91.318 ± 0.002°
• γ: 90°
• Cell volume: 6246.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No