Information card for entry 4033559

Structure parameters

• Formula: C64 H68 N2
• Calculated formula: C64 H68 N2
• SMILES: n1c2c(nc3c1cc1c(c3)[C@@]3(c4c(C5(c6c([C@]1(C35C)CCC)cccc6)CCC)cccc4)CCC)cc1c(c2)[C@]2(C3(C(c4ccccc4[C@]13CCC)(c1ccccc21)CCC)C)CCC
• Title of publication: Biconcave and Convex-Concave Tribenzotriquinacene Dimers.
• Authors of publication: Li, Zhi-Min; Li, Ya-Wei; Cao, Xiao-Ping; Chow, Hak-Fun; Kuck, Dietmar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3433 - 3440
• a: 16.3548 ± 0.0013 Å
• b: 17.6188 ± 0.0008 Å
• c: 19.186 ± 0.002 Å
• α: 90°
• β: 114.775 ± 0.011°
• γ: 90°
• Cell volume: 5019.6 ± 0.8 ų
• Cell temperature: 292.84 ± 0.1 K
• Ambient diffraction temperature: 292.84 ± 0.1 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 all reflections: 0.2261
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No