Information card for entry 7102115

Structure parameters

• Common name: 2,4,6-tris(4-(4-ethynylbenzonitrile)phenyl)-1,3,5-triazine
• Formula: C54 H29 Cl N6
• Calculated formula: C54 H29 Cl N6
• Title of publication: A triazine-based three-directional rigid-rod tecton forms a novel 1D channel structure.
• Authors of publication: Ranganathan, Anupama; Heisen, Burkhard Clemens; Dix, Ina; Meyer, Franc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3637 - 3639
• a: 23.491 ± 0.002 Å
• b: 6.4678 ± 0.0006 Å
• c: 30.258 ± 0.003 Å
• α: 90°
• β: 112.384 ± 0.003°
• γ: 90°
• Cell volume: 4250.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No