Information card for entry 4103737

Structure parameters

• Formula: C106 H164 N30 O19 S9
• Calculated formula: C106 H158 N30 O19 S9
• SMILES: c1(c(c(c(c(c1c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O.O.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: 17.77 ± 0.002 Å
• b: 21.235 ± 0.003 Å
• c: 21.691 ± 0.002 Å
• α: 98.4 ± 0.006°
• β: 110.518 ± 0.005°
• γ: 103.475 ± 0.006°
• Cell volume: 7217.9 ± 1.5 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: 0.1377
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.2974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No