Information card for entry 4517261

Structure parameters

• Common name: 6,6'-(pyridine-2,6-diyl)bis(1,3,5-triazine-2,4-diamine) dimethyl sulfoxide solvate hemihydrate
• Chemical name: 6,6'-(pyridine-2,6-diyl)bis(1,3,5-triazine-2,4-diamine) dimethyl sulfoxide solvate hemihydrate
• Formula: C32 H54 N22 O6 S5
• Calculated formula: C32 H54 N22 O6 S5
• 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: 15.5811 ± 0.0003 Å
• b: 9.7851 ± 0.0002 Å
• c: 30.4229 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4638.36 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes