Information card for entry 8101985

Structure parameters

• Chemical name: (η^5^-2,4-dimethylpentadienyl)[η^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1- dimethylethyl)imino]-1,3-dimethyl-2-cyclopenten-1-yl]methyl]-N- (1-methylethyl)benzenemethanaminato-κN][2-(isocyano-κC)-2-methylpropane]- zirconium
• Formula: C34 H53 N3 Zr
• Calculated formula: C34 H53 N3 Zr
• SMILES: [Zr]1234(N([C@H](C[C@]7(C=C(C[C@]27N1C(C)(C)C)C)C)c1ccccc1)C(C)C)(C#[N]C(C)(C)C)C[C]3(=[CH]4C(=C)C)C.[Zr]1234(N([C@@H](C[C@@]7(C=C(C[C@@]27N1C(C)(C)C)C)C)c1ccccc1)C(C)C)(C#[N]C(C)(C)C)C[C]3(=[CH]4C(=C)C)C
• Title of publication: Crystal structure of (η^5^-2,4-dimethylpentadienyl)[η ^2^-rel-(aR)-a-[[(1R,5E)-5-[(1,1-dimethylethyl)imino]-1,3-dimethyl- 2-cyclopenten-1-yl]methyl]-N-(1-methylethyl)-benzenemethanaminato- κN][2-(isocyano-κC)-2-methyl-propane]zirconium, Zr(C~7~H~11~) (C~22~H~33~N~2~)(C~4~H~9~NC)
• Authors of publication: Ernst, R. D.; Kulsomphob, V.; Arif, A. M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 293 - 295
• a: 10.752 ± 0.004 Å
• b: 12.245 ± 0.003 Å
• c: 12.72 ± 0.005 Å
• α: 82.6 ± 0.02°
• β: 82.88 ± 0.03°
• γ: 86.66 ± 0.02°
• Cell volume: 1646.4 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No