Information card for entry 1516233

Structure parameters

• Chemical name: Dibenzo[c,g]fluorenyl-substituted heterotriangulene
• Formula: C122.4 H59 Cl3.4 F15 N
• Calculated formula: C122.4 H59 Cl3.4 F15 N
• SMILES: Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Fc1c(c2cc3C(=C4c5c(c6c4ccc4c6cccc4)c4c(cccc4)cc5)c4c5c(cc(c4)c4c(F)c(F)c(F)c(F)c4F)C(c4c6N5c3c(c2)C(c6cc(c4)c2c(F)c(F)c(F)c(c2F)F)=C2c3c(c4c2ccc2c4cccc2)c2c(cccc2)cc3)=C2c3c(c4c2ccc2c4cccc2)c2c(cccc2)cc3)c(F)c(F)c(F)c1F
• 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: 26.3661 ± 0.0005 Å
• b: 26.5069 ± 0.0005 Å
• c: 39.8191 ± 0.0007 Å
• α: 100.01 ± 0.0007°
• β: 99.1855 ± 0.0007°
• γ: 99.1177 ± 0.0007°
• Cell volume: 26552.9 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1692
• Residual factor for significantly intense reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.3372
• Weighted residual factors for all reflections included in the refinement: 0.3744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No