Information card for entry 4517259

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) monohydrate
• 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) monohydrate
• Formula: C16 H16 F6 N10 O5
• Calculated formula: C16 H16 F6 N10 O5
• SMILES: FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].O.n1c(nc([nH+]c1N)c1cccc(c1)c1nc([nH+]c(n1)N)N)N
• 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: 7.9895 ± 0.0002 Å
• b: 11.89 ± 0.0004 Å
• c: 12.153 ± 0.0004 Å
• α: 98.304 ± 0.001°
• β: 92.058 ± 0.001°
• γ: 108.035 ± 0.001°
• Cell volume: 1082.25 ± 0.06 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: 0.0561
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes