Information card for entry 7111709

Structure parameters

• Formula: C63 H39 N3
• Calculated formula: C63 H39 N3
• SMILES: n1c(nc(nc1c1ccc(cc1)c1c2ccccc2cc2ccccc12)c1cc(ccc1)c1c2ccccc2cc2ccccc12)c1cc(ccc1)c1c2ccccc2cc2ccccc12
• Title of publication: Diverse dimerization of molecular tweezers with a 2,4,6-triphenyl-1,3,5-triazine spacer in the solid state
• Authors of publication: Hisamatsu, Yosuke; Aihara, Hidenori
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 27
• Pages of publication: 4902 - 4904
• a: 13.6565 ± 0.0003 Å
• b: 21.6659 ± 0.0004 Å
• c: 15.9344 ± 0.0003 Å
• α: 90°
• β: 112.953 ± 0.0009°
• γ: 90°
• Cell volume: 4341.39 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No