Information card for entry 4029957

Structure parameters

• Formula: C28 H26 Cl3 I O
• Calculated formula: C28 H26 Cl3 I O
• Title of publication: Regiocontrolled synthesis and optical resolution of mono-, di-, and trisubstituted tribenzotriquinacene derivatives: key building blocks for further assembly into molecular squares and cubes.
• Authors of publication: Xu, Wen-Rong; Chow, Hak-Fun; Cao, Xiao-Ping; Kuck, Dietmar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9335 - 9346
• a: 6.244 ± 0.0006 Å
• b: 14.7133 ± 0.0014 Å
• c: 29.145 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2677.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No