Information card for entry 4103735

Structure parameters

• Formula: C67 H89 N25 O8 S8
• Calculated formula: C67 H89 N25 O8 S8
• SMILES: c1(c(c2ccc(cc2)c2nc(nc(n2)N)N)c(cc(c1c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(c2nc(nc(n2)N)N)cc1.CS(C)=O.S(=O)(C)C.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O
• 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: 31.282 ± 0.015 Å
• b: 24.617 ± 0.003 Å
• c: 11.704 ± 0.009 Å
• α: 90°
• β: 108.302 ± 0.004°
• γ: 90°
• Cell volume: 8557 ± 8 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: 0.1237
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No