Information card for entry 4085661

Structure parameters

• Formula: C37 H61 Al Cl2 Si2 Zr
• Calculated formula: C37 H61 Al Cl2 Si2 Zr
• SMILES: [C]12(=[CH]3C4[CH]5=[C]6([Al]1(c1c(cc(cc1C)C)C)[Cl][Zr]178923456([cH]2[cH]1[cH]8[cH]9[cH]72)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: 11.0016 ± 0.0017 Å
• b: 31.042 ± 0.005 Å
• c: 11.9962 ± 0.0018 Å
• α: 90°
• β: 109.704 ± 0.002°
• γ: 90°
• Cell volume: 3857 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No