Information card for entry 4085662

Structure parameters

• Formula: C42 H71 Al Cl2 Si2 Zr
• Calculated formula: C42 H71 Al Cl2 Si2 Zr
• SMILES: [C]12(=[CH]3C4[CH]5=C([Al]61(c1c(cc(cc1C)C)C)[Zr]17892345([c]2([c]1([c]7([c]8([c]92C)C)C)C)C)([Cl]6)Cl)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Aluminabenzene‒Zirconium Complexes: Intramolecular Coordination of Chloride to Aluminum
• Authors of publication: Nakamura, Taichi; Suzuki, Katsunori; Yamashita, Makoto
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 813
• a: 8.6705 ± 0.001 Å
• b: 22.546 ± 0.003 Å
• c: 22.704 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4438.3 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No