Information card for entry 4069783

Structure parameters

• Formula: C50 H58 N2 Zr
• Calculated formula: C50 H58 N2 Zr
• SMILES: [Zr]12345678([c]9(/C=N/c%10c(cccc%10C(C)C)C(C)C)[cH]1[cH]2[cH]3[cH]49)(Cc1ccccc1)([c]1([cH]8[cH]7[cH]6[cH]51)/C=N/c1c(cccc1C(C)C)C(C)C)Cc1ccccc1
• 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: 11.62 ± 0.001 Å
• b: 12.127 ± 0.001 Å
• c: 31.003 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4368.8 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No