Information card for entry 4020670

Structure parameters

• Formula: C64 H50 O4
• Calculated formula: C64 H50 O4
• SMILES: O(Cc1c2c3c4c(cccc4cc2)ccc3cc1)C1[C@@H]2C=C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1c1c2c(OC)c2c(c1OC)[C@H]1C=C[C@@H]2[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1OCc1ccc2ccc3c4c2c1ccc4ccc3
• 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: 10.1163 ± 0.0006 Å
• b: 13.3844 ± 0.0008 Å
• c: 18.6525 ± 0.0012 Å
• α: 73.316 ± 0.001°
• β: 77.567 ± 0.001°
• γ: 68.352 ± 0.001°
• Cell volume: 2231.6 ± 0.2 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: 0.1853
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No