Information card for entry 1516232

Structure parameters

• Chemical name: diphenylvinyliene-substituted heterotriangulene
• Formula: C82.5 H44 F15 N O
• Calculated formula: C82.5 H44 F15 N O
• SMILES: Fc1c(c2cc3c4N5c6c(cc(cc6C(=C(c6ccccc6)c6ccccc6)c6cc(cc(c56)C3=C(c3ccccc3)c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C(=C(c3ccccc3)c3ccccc3)c4c2)c(F)c(F)c(F)c1F.OC.Cc1ccccc1
• Title of publication: Heterotriangulenes π-Expanded at Bridging Positions.
• Authors of publication: Chou, Chih-Ming; Saito, Shohei; Yamaguchi, Shigehiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2868 - 2871
• a: 14.729 ± 0.003 Å
• b: 15.302 ± 0.003 Å
• c: 17.015 ± 0.003 Å
• α: 110.482 ± 0.0004°
• β: 91.5392 ± 0.0017°
• γ: 117.76 ± 0.0013°
• Cell volume: 3094.5 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No