Information card for entry 4500040

Structure parameters

• Formula: C18 H25 N15 O2
• Calculated formula: C18 H25 N15 O2
• SMILES: c1(c(c(c(c(c1C)c1nc(nc(n1)N)N)C)c1nc(nc(n1)N)N)C)c1nc(nc(n1)N)N.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: 10.8239 ± 0.0005 Å
• b: 12.0117 ± 0.0007 Å
• c: 15.85 ± 0.0009 Å
• α: 79.084 ± 0.004°
• β: 86.515 ± 0.004°
• γ: 69.273 ± 0.003°
• Cell volume: 1892.42 ± 0.18 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No