Information card for entry 4517262

Structure parameters

• Common name: 2,4-diamino-6-[4-(4,6-diamino-1,3,5-triazin-5-ium-2-yl)pyridin-2-yl] -1,3,5-triazin-1-ium bis(trifluoroacetate) dihydrate
• Chemical name: 2,4-diamino-6-[4-(4,6-diamino-1,3,5-triazin-5-ium-2-yl)pyridin-2-yl] -1,3,5-triazin-1-ium bis(trifluoroacetate) dihydrate
• Formula: C15 H17 F6 N11 O6
• Calculated formula: C15 H17 F6 N11 O6
• 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: 4.8558 ± 0.0002 Å
• b: 13.2314 ± 0.0005 Å
• c: 17.8274 ± 0.0006 Å
• α: 78.822 ± 0.002°
• β: 85.849 ± 0.001°
• γ: 82.793 ± 0.002°
• Cell volume: 1113.43 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes