Information card for entry 4077320

Structure parameters

• Formula: C21 H33 Cl N6 Zr
• Calculated formula: C21 H33 Cl N6 Zr
• SMILES: [Zr]123(Cl)(n4cccc4C[N]1(C)C)(n1cccc1C[N]2(C)C)n1cccc1C[N]3(C)C
• Title of publication: Zirconium Complexes Containing Bidentate Pyrrole Ligands: Synthesis, Structural Characterization, and Ethylene Polymerization
• Authors of publication: Huang, Jui-Hsien; Chi, Liang-Sheng; Yu, Ru-Ching; Jiang, George J.; Yang, Wei-Ta; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5788
• a: 9.7085 ± 0.0002 Å
• b: 13.6008 ± 0.0003 Å
• c: 18.1659 ± 0.0004 Å
• α: 90°
• β: 104.013 ± 0.001°
• γ: 90°
• Cell volume: 2327.3 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0601
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No