Information card for entry 4081961

Structure parameters

• Formula: C32 H56 Hf N2 O
• Calculated formula: C32 H56 Hf N2 O
• SMILES: [Hf]1(OC(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: 20.27 ± 0.0005 Å
• b: 19.0646 ± 0.0005 Å
• c: 17.7746 ± 0.0005 Å
• α: 90°
• β: 107.439 ± 0.001°
• γ: 90°
• Cell volume: 6553.1 ± 0.3 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: 0.0247
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No