Information card for entry 4076096

Structure parameters

• Formula: C19 H27 N O Zr
• Calculated formula: C19 H27 N O Zr
• SMILES: [Zr]123456([O](c7c(N1C([c]12[cH]3[cH]4[cH]5[cH]61)C(C)(C)C)cccc7)C)(C)C
• Title of publication: Synthesis, Structural Features, and Formation of Organometallic Derivates of C1-Bridged Cp/Amido Titanium and Zirconium “CpCN-Constrained Geometry” Systems
• Authors of publication: Wang, Cun; Erker, Gerhard; Kehr, Gerald; Wedeking, Katrin; Fröhlich, Roland
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4760
• a: 9.409 ± 0.001 Å
• b: 9.442 ± 0.001 Å
• c: 11.747 ± 0.001 Å
• α: 76.51 ± 0.01°
• β: 73.7 ± 0.01°
• γ: 65.31 ± 0.01°
• Cell volume: 901.99 ± 0.18 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No