Information card for entry 4103733

Structure parameters

• Formula: C60 H48 N30
• Calculated formula: C60 H48 N30
• SMILES: c1(c2ccc(c3nc(nc(n3)N)N)cc2)c(c(c2ccc(cc2)c2nc(nc(n2)N)N)c(c(c2ccc(cc2)c2nc(nc(n2)N)N)c1c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N
• 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: 22.807 ± 0.0009 Å
• b: 22.807 ± 0.0009 Å
• c: 17.2915 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7789.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No