Information card for entry 4117854

Structure parameters

• Common name: Ar'Ga(C7H8)GaAr'
• Formula: C71 H92 Ga2 O
• Calculated formula: C71 H92 Ga2 O
• SMILES: [Ga]1(c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[Ga](c2c(cccc2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C@@H]2C=CC[C@H]1C=C2.CCOCC
• Title of publication: Reversible and Irreversible Higher-Order Cycloaddition Reactions of Polyolefins with a Multiple-Bonded Heavier Group 13 Alkene Analogue: Contrasting the Behavior of Systems with π-π, π-π*, and π-n+ Frontier Molecular Orbital Symmetry
• Authors of publication: Christine A. Caputo; Jing-Dong Guo; Shigeru Nagase; James C. Fettinger; Philip P. Power
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7155 - 7164
• a: 12.361 ± 0.003 Å
• b: 20.068 ± 0.004 Å
• c: 24.351 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6041 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No