Information card for entry 1516111

Structure parameters

• Formula: C46 H48 N2 O Zr
• Calculated formula: C46 H48 N2 O Zr
• SMILES: [Zr]12(Oc3c(cc(cc3c3[n]1c(ccc3)c1ccccc1N2Cc1ccccc1)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Investigations into Asymmetric Post-Metallocene Group 4 Complexes for the Synthesis of Highly Regioirregular Polypropylene
• Authors of publication: Klet, Rachel C.; Theriault, Curt N.; Klosin, Jerzy; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Macromolecules
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3317
• a: 11.0188 ± 0.0004 Å
• b: 13.6909 ± 0.0005 Å
• c: 15.087 ± 0.0006 Å
• α: 64.169 ± 0.002°
• β: 68.942 ± 0.002°
• γ: 75.522 ± 0.002°
• Cell volume: 1899.9 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No