Information card for entry 4500041

Structure parameters

• Formula: C29 H57 N15 O7 S4
• Calculated formula: C29 H57 N15 O7 S4
• SMILES: c1(c2nc(nc(n2)N)N)c(CC)c(c2nc(nc(n2)N)N)c(CC)c(c2nc(nc(n2)N)N)c1CC.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 1,3,5-Substituted Derivatives of Benzene: 6,6',6''-(1,3,5-Phenylene)tris-1,3,5-triazine-2,4-diamines
• Authors of publication: Fatima Helzy; Thierry Maris; James D. Wuest
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Pages of publication: 1547 - 1553
• a: 11.8963 ± 0.0002 Å
• b: 13.2249 ± 0.0003 Å
• c: 14.5323 ± 0.0002 Å
• α: 90°
• β: 102.435 ± 0.001°
• γ: 90°
• Cell volume: 2232.69 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No