Information card for entry 2201787

Structure parameters

• Chemical name: 2,3-dicyanotetrabenzo-pentacyclo[8.2.2.2^4,7^.0^2,9^.0^3,8^]hexadeca- 5,11,13,15-tetraene
• Formula: C35 H23 Cl3 N2
• Calculated formula: C35 H23 Cl3 N2
• SMILES: c1c2c(ccc1)C1c3ccccc3C2[C@@]2([C@H]1[C@H]1C3c4ccccc4C(c4c3cccc4)[C@@]21C#N)C#N.C(Cl)(Cl)Cl
• Title of publication: A dimer of 7-cyanodibenzobarrelene
• Authors of publication: Jones, Peter G.; Bubenitschek, Peter; Hopf, Henning; Witulkski, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o167 - o168
• a: 10.626 ± 0.004 Å
• b: 16.048 ± 0.005 Å
• c: 16.58 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2827.3 ± 1.8 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes