Information card for entry 4074445

Structure parameters

• Common name: [Cp'2Al-mu-Cl]2
• Formula: C36 H52 Al2 Cl2
• Calculated formula: C36 H52 Al2 Cl2
• SMILES: C1(C(=C(C(=C1C)C)C)C)[Al]123([CH]4=[C]1(C(=C(C24C)C)C)C)[Cl][Al]12(C4C(=C(C(=C4C)C)C)C)([CH]4=[C]1(C(=C(C24C)C)C)C)[Cl]3
• Title of publication: Synthesis and Characterization of [(C5Me4H)2Al]+, an Initiator for the Polymerization of Isobutene. X-ray Crystal Structures of [(C5Me4H)2Al(μ-Cl)]2and [(C5Me4H)2Al][B(C6F5)4]
• Authors of publication: Lee, Suh-Jane; Shapiro, Pamela J.; Twamley, Brendan
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 5582
• a: 8.6221 ± 0.0017 Å
• b: 10.595 ± 0.002 Å
• c: 10.614 ± 0.002 Å
• α: 108.88 ± 0.03°
• β: 111.74 ± 0.03°
• γ: 92.98 ± 0.03°
• Cell volume: 835.7 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No