Information card for entry 4083570

Structure parameters

• Formula: C46 H64 N4 Zr
• Calculated formula: C46 H64 N4 Zr
• SMILES: [Zr]12([N](c3c(cccc3C(C)C)C(C)C)=CN1C(C)C)([N](c1c(cccc1C(C)C)C(C)C)=CN2C(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Asymmetric Bis(formamidinate) Group 4 Complexes: Synthesis, Structure and Their Reactivity in the Polymerization of α-Olefins.
• Authors of publication: Kulkarni, Naveen V.; Elkin, Tatyana; Tumaniskii, Boris; Botoshansky, Mark; Shimon, Linda J. W.; Eisen, Moris S.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3119
• a: 11.2322 ± 0.0007 Å
• b: 12.0886 ± 0.0007 Å
• c: 31.609 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4291.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No