Information card for entry 7203691

Structure parameters

• Common name: 2,4,6-tris(4-fluorobenzylamino)-1,3,5-triazine
• Chemical name: 2,4,6-tris(4-fluorobenzylamino)-1,3,5-triazine
• Formula: C24 H21 F3 N6
• Calculated formula: C24 H21 F3 N6
• SMILES: n1c(nc(nc1NCc1ccc(F)cc1)NCc1ccc(F)cc1)NCc1ccc(F)cc1
• Title of publication: First hyperpolarizability of some nonconjugated donor?acceptor 3D molecules: noncentrosymmetric crystal through conformational flexibility
• Authors of publication: Srinivas, K.; Sitha, Sanyasi; Rao, V. Jayathirtha; Bhanuprakash, K.; Ravikumar, K.; Anthony, S. Philip; Radhakrishnan, T. P.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 965
• a: 12.0367 ± 0.0011 Å
• b: 20.9059 ± 0.0018 Å
• c: 8.6999 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No