Information card for entry 4020669

Structure parameters

• Formula: C132 H126 O12
• Calculated formula: C132 H126 O12
• SMILES: c12c(c(OC)c3c(c1OC)[C@H]1[C@H]4[C@@H]([C@@H]3C=C1)[C@H]1C=C[C@@H]4C1OCc1ccccc1)[C@H]1[C@H]3[C@@H]([C@@H]2C=C1)[C@H]1C=C[C@@H]3C1OCc1ccccc1
• Title of publication: Bicyclo[2.2.2]octene-Based "Crab-like" Molecules: Synthesis, Complexation, Luminescence Properties, and Solid-State Structures
• Authors of publication: Teh-Chang Chou; Ching-Lun Hwa; Jin-Ju Lin; Kung-Ching Liao; Jui-Chang Tseng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 9717 - 9726
• a: 12.119 ± 0.002 Å
• b: 21.628 ± 0.004 Å
• c: 21.812 ± 0.004 Å
• α: 114.94 ± 0.03°
• β: 90.12 ± 0.03°
• γ: 106.06 ± 0.03°
• Cell volume: 4935.7 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2508
• Residual factor for significantly intense reflections: 0.1973
• Weighted residual factors for significantly intense reflections: 0.5862
• Weighted residual factors for all reflections included in the refinement: 0.6238
• Goodness-of-fit parameter for all reflections included in the refinement: 2.518
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No