Information card for entry 4517255

Structure parameters

• Common name: 6,6'-(1,2-phenylene)bis(1,3,5-triazine-2,4-diamine) monohydrate
• Chemical name: 6,6'-(1,2-phenylene)bis(1,3,5-triazine-2,4-diamine) monohydrate
• Formula: C12 H14 N10 O
• Calculated formula: C12 H14 N10 O
• SMILES: c1(c(cccc1)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.O
• 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: 8.3259 ± 0.0002 Å
• b: 9.6536 ± 0.0002 Å
• c: 10.0614 ± 0.0002 Å
• α: 109.144 ± 0.001°
• β: 95.857 ± 0.001°
• γ: 106.722 ± 0.001°
• Cell volume: 714.21 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0443
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes