Information card for entry 4500039

Structure parameters

• Formula: C26 H49 N15 O6 S4
• Calculated formula: C26 H49 N15 O6 S4
• SMILES: c1(c(c(c(c(c1C)c1nc(N)nc(N)n1)C)c1nc(N)nc(N)n1)C)c1nc(N)nc(N)n1.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.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: 11.905 ± 0.005 Å
• b: 12.714 ± 0.005 Å
• c: 27.347 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4139 ± 3 ų
• Cell temperature: 226 ± 2 K
• Ambient diffraction temperature: 226 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No