Information card for entry 4069781

Structure parameters

• Formula: C40 H56 N4 Zr
• Calculated formula: C40 H56 N4 Zr
• SMILES: [Zr]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=N/c1c(cccc1C(C)C)C(C)C)(N(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)/C=N/c1c(cccc1C(C)C)C(C)C)N(C)C
• Title of publication: Functional Group Chemistry at the Group 4 Bent Metallocene Frameworks: Formation and “Metal-Free” Catalytic Hydrogenation of Bis(imino-Cp)zirconium Complexes
• Authors of publication: Axenov, Kirill V.; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5148
• a: 8.8885 ± 0.0001 Å
• b: 13.7423 ± 0.0002 Å
• c: 16.0742 ± 0.0003 Å
• α: 75.012 ± 0.001°
• β: 76.547 ± 0.001°
• γ: 89.272 ± 0.002°
• Cell volume: 1842.25 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No