Information card for entry 7110616

Structure parameters

• Chemical name: 2,4,6-tris-(4-methylphenoxy)-1,3,5-triazine
• Formula: C24 H21 N3 O3
• Calculated formula: C24 H21 N3 O3
• SMILES: c1(nc(nc(n1)Oc1ccc(cc1)C)Oc1ccc(cc1)C)Oc1ccc(cc1)C
• Title of publication: Steering non-centrosymmetry into the third dimension: crystal engineering of an octupolar nonlinear optical crystal
• Authors of publication: Thalladi, Venkat R.; Boese, Roland; Brasselet, Sophie; Ledoux, Isabelle; Zyss, Joseph; Jetti, Ram K. R.; Desiraju, Gautam R.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1639
• a: 23.576 ± 0.003 Å
• b: 23.576 ± 0.003 Å
• c: 6.5913 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3172.8 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No