Information card for entry 4067643

Structure parameters

• Formula: C80 H110 Al2 F8 N2 Si6
• Calculated formula: C80 H110 Al2 F8 N2 Si6
• SMILES: [N]([Al]12C(=Cc3c(C=C([Al]([N](C)(C)CC)(C(=Cc4c(C=C1[Si](C)(C)C)cccc4)[Si](C)(C)C)C(=Cc1c(C=C2[Si](C)(C)C)cccc1)[Si](C)(C)C)[Si](C)(C)C)cccc3)[Si](C)(C)C)(C)(C)CC.Fc1c(F)cccc1.Fc1c(F)cccc1.Fc1c(F)cccc1.Fc1ccccc1F
• Title of publication: Hydroalumination and Hydrogallation of 1,2-Bis(trimethylsilylethynyl)benzene: Formation of Molecular Capsules and C−C Bond Activation
• Authors of publication: Uhl, Werner; Hepp, Alexander; Westenberg, Hauke; Zemke, Sarina; Würthwein, Ernst-Ulrich; Hellmann, Johannes
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1406
• a: 29.474 ± 0.006 Å
• b: 15.05 ± 0.003 Å
• c: 19.347 ± 0.004 Å
• α: 90°
• β: 98.46 ± 0.03°
• γ: 90°
• Cell volume: 8489 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No