Information card for entry 4502739

Structure parameters

• Chemical name: 1-Methyl-7-(methyloxy)-5-[4-(trifluoromethyl)phenyl] [1,2,4]triazolo[4,3-a]quinolin-4-amine, monohydrate
• Formula: C19 H17 F3 N4 O2
• Calculated formula: C19 H17 F3 N4 O2
• SMILES: n1nc(n2c1c(c(c1c2ccc(c1)OC)c1ccc(cc1)C(F)(F)F)N)C.O
• Title of publication: Effect of Particle Size and Morphology on the Dehydration Mechanism of a Non-Stoichiometric Hydrate
• Authors of publication: Kang, Feirong; Vogt, Frederick G.; Brum, Jeffrey; Forcino, Rachel; Copley, Royston C. B.; Williams, Glenn; Carlton, Robert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 60
• a: 8.473 ± 0.006 Å
• b: 12.542 ± 0.007 Å
• c: 17.476 ± 0.009 Å
• α: 102.09 ± 0.04°
• β: 102.7 ± 0.05°
• γ: 94.86 ± 0.08°
• Cell volume: 1754.8 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1046
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No