Information card for entry 4020668

Structure parameters

• Formula: C36 H34 Cl8 O8
• Calculated formula: C36 H34 Cl8 O8
• SMILES: Cl[C@@]12[C@@H]3[C@@H]([C@H]4c5c(O)c6[C@H]7[C@@H]8[C@]9(Cl)C(=C(Cl)[C@](Cl)([C@@H]8[C@@H](c6c(O)c5[C@@H]3C=C4)C=C7)C9(OC)OC)Cl)[C@@](Cl)(C(=C1Cl)Cl)C2(OC)OC.O(CC)C(=O)C
• 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: 10.0829 ± 0.0007 Å
• b: 13.0345 ± 0.0009 Å
• c: 29.465 ± 0.002 Å
• α: 90°
• β: 97.475 ± 0.001°
• γ: 90°
• Cell volume: 3839.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No