Information card for entry 4517260

Structure parameters

• Common name: 6,6'-(pyridine-2,6-diyl)bis(1,3,5-triazine-2,4-diamine) methanol solvate
• Chemical name: 6,6'-(pyridine-2,6-diyl)bis(1,3,5-triazine-2,4-diamine) methanol solvate
• Formula: C13 H19 N11 O2
• Calculated formula: C13 H19 N11 O2
• SMILES: c1(nc(ccc1)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.OC.OC
• Title of publication: Molecular Organization in Crystals of Bis(diaminotriazinyl)- Substituted Derivatives of Benzene, Pyridine, and Pyrazine
• Authors of publication: Adam Duong; Sanil Rajak; Alexandre A. Tremblay; Thierry Maris; James D. Wuest
• Journal of publication: Crystal growth and Design
• Year of publication: 2019
• Journal volume: 19
• Pages of publication: 1299
• a: 8.8984 ± 0.0004 Å
• b: 17.106 ± 0.0007 Å
• c: 10.7576 ± 0.0004 Å
• α: 90°
• β: 91.727 ± 0.002°
• γ: 90°
• Cell volume: 1636.74 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes