Information card for entry 1516234

Structure parameters

• Chemical name: Partially cyclized heterotriangulenes
• Formula: C78 H32 F15 N
• Calculated formula: C78 H32 F15 N
• SMILES: N12c3c4cc(c5c3c3c6c2c(cc(c6c2c(c3c3c5cccc3)cccc2)c2c(c(c(c(c2F)F)F)F)F)C(c2c1c(cc(c2)c1c(c(c(c(c1F)F)F)F)F)C4=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1)c1c(c(c(c(c1F)F)F)F)F
• 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: 25.7374 ± 0.0005 Å
• b: 16.733 ± 0.0003 Å
• c: 30.152 ± 0.0008 Å
• α: 90°
• β: 114.227 ± 0.0007°
• γ: 90°
• Cell volume: 11841.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No