Information card for entry 4027919

Structure parameters

• Formula: C29 H30 O3
• Calculated formula: C29 H30 O3
• SMILES: C(c1cc2c(cc1)[C@@]1(c3cc(CO)ccc3[C@@]3(c4c(ccc(CO)c4)[C@]2(C13C)C)C)C)O.C(c1cc2c(cc1)[C@]1(c3cc(CO)ccc3[C@]3(c4c(ccc(CO)c4)[C@@]2(C13C)C)C)C)O
• 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: 8.642 ± 0.004 Å
• b: 11.335 ± 0.005 Å
• c: 12.752 ± 0.006 Å
• α: 101.855 ± 0.008°
• β: 101.09 ± 0.007°
• γ: 108.971 ± 0.007°
• Cell volume: 1109.9 ± 0.9 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: 0.1222
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.2937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No