Information card for entry 4518391

Structure parameters

• Chemical name: N2-(3,5-dimethylphenyl)-N4-methyl-N6- (3-(2-(pentafluorophenyl)vinyl)phenyl)-1,3,5-triazine-2,4,6-triamine
• Formula: C26 H21 F5 N6
• Calculated formula: C26 H21 F5 N6
• SMILES: Fc1c(/C=C/c2cccc(Nc3nc(nc(n3)NC)Nc3cc(cc(c3)C)C)c2)c(F)c(F)c(F)c1F
• Title of publication: Glass versus Crystal: A Balancing Act between Competing Intermolecular Interactions
• Authors of publication: Laventure, Audrey; Maris, Thierry; Pellerin, Christian; Lebel, Olivier
• Journal of publication: Crystal Growth and Design
• Year of publication: 2017
• Journal volume: 17
• Pages of publication: 2365 - 2373
• a: 8.0372 ± 0.0007 Å
• b: 9.8143 ± 0.0008 Å
• c: 14.91 ± 0.0012 Å
• α: 87.061 ± 0.005°
• β: 76.319 ± 0.005°
• γ: 84.542 ± 0.005°
• Cell volume: 1137.04 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.069
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No