Information card for entry 4029958

Structure parameters

• Formula: C28 H26 Cl3 I O
• Calculated formula: C28 H26 Cl3 I O
• SMILES: O(c1cc2[C@@]3([C@]4([C@@](c5ccccc35)(c3c([C@]4(c2cc1I)C)cccc3)C)C)C)C.C(Cl)(Cl)Cl
• 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: 14.7136 ± 0.0015 Å
• b: 6.2522 ± 0.0006 Å
• c: 29.166 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No