Information card for entry 4069782

Structure parameters

• Formula: C50 H68 N4 Zr
• Calculated formula: C50 H68 N4 Zr
• SMILES: [Zr]12345678(N(C)C)([c]9([cH]1[cH]2[cH]3[cH]49)/C=N/c1c(cccc1C(C)C)C(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)/C=N/c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(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: 20.3145 ± 0.0003 Å
• b: 10.6737 ± 0.0002 Å
• c: 21.4606 ± 0.0004 Å
• α: 90°
• β: 100.071 ± 0.001°
• γ: 90°
• Cell volume: 4581.62 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No