Information card for entry 4027920

Structure parameters

• Formula: C32 H36 O4
• Calculated formula: C32 H36 O4
• SMILES: [C@@]12(c3c([C@]4([C@@]2([C@@](c2c1cc(cc2)CO)(c1c4cc(cc1)CO)C)C)C)ccc(c3)CO)C.O=C(C)C.[C@]12(c3c([C@@]4([C@]2([C@](c2c1cc(cc2)CO)(c1c4cc(cc1)CO)C)C)C)ccc(c3)CO)C.O=C(C)C
• Title of publication: C3-Symmetrical Tribenzotriquinacene Derivatives: Optical Resolution through Cryptophane Synthesis and Supramolecular Self-Assembly into Nanotubes
• Authors of publication: Tao Wang; Yu-Fei Zhang; Qin-Qing Hou; Wen-Rong Xu; Xiao-Ping Cao; Hak-Fun Chow; Dietmar Kuck
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1062 - 1069
• a: 8.739 ± 0.006 Å
• b: 11.766 ± 0.008 Å
• c: 13.973 ± 0.009 Å
• α: 92.198 ± 0.013°
• β: 99.782 ± 0.013°
• γ: 108.202 ± 0.012°
• Cell volume: 1338.6 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.275
• Residual factor for significantly intense reflections: 0.1799
• Weighted residual factors for significantly intense reflections: 0.4812
• Weighted residual factors for all reflections included in the refinement: 0.5265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.528
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No