Information card for entry 4081959

Structure parameters

• Formula: C38 H60 N2 O Zr
• Calculated formula: C38 H60 N2 O Zr
• SMILES: [Zr]1(Oc2c(cccc2C(C)(C)C)C(C)(C)C)([N](=C2C(N1c1c(cccc1C(C)C)C(C)C)=CCCC2)CCCC)(C)C
• Title of publication: Preparation of New Olefin Polymerization Precatalysts by Facile Derivatization of Imino‒Enamido ZrMe3and HfMe3Complexes
• Authors of publication: Klosin, Jerzy; Fontaine, Philip P.; Figueroa, Ruth; McCann, Scott D.; Mort, Darrek
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6488
• a: 24.9084 ± 0.0007 Å
• b: 17.3593 ± 0.0005 Å
• c: 16.8788 ± 0.0005 Å
• α: 90°
• β: 97.595 ± 0.002°
• γ: 90°
• Cell volume: 7234.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No