Information card for entry 4083568

Structure parameters

• Formula: C39.5 H62 Cl2 N4 O Zr
• Calculated formula: C39.5 H62 Cl2 N4 O Zr
• SMILES: [Zr]12(Cl)(Cl)([N](=CN1c1c(cccc1C(C)C)C(C)C)C(C)C)([N](=CN2c1c(cccc1C(C)C)C(C)C)C(C)C)[O]1CCCC1.c1(ccccc1)C
• 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: 21.615 ± 0.004 Å
• b: 18.168 ± 0.004 Å
• c: 21.452 ± 0.004 Å
• α: 90°
• β: 98.91 ± 0.03°
• γ: 90°
• Cell volume: 8323 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No