Information card for entry 4103738

Structure parameters

• Formula: C42 H62 N15 O7 S6
• Calculated formula: C42 H60 N15 O7 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: 8.4178 ± 0.0011 Å
• b: 16.424 ± 0.002 Å
• c: 20.251 ± 0.003 Å
• α: 105.291 ± 0.005°
• β: 97.289 ± 0.006°
• γ: 93.544 ± 0.006°
• Cell volume: 2665.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No