Information card for entry 7026570

Structure parameters

• Formula: C16 H19 Cl2 N Zr
• Calculated formula: C16 H19 Cl2 N Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9%10[cH]1[cH]2[cH]3[c]4%10C(C=C9N(C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Zirconocene complexes bearing novel 3-dimethylamino-1,2-dihydropentalene derived ligand systems.
• Authors of publication: Xu, Bao-Hua; Kehr, Gerald; Fröhlich, Roland; Nauha, Elisa; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9973 - 9981
• a: 13.5034 ± 0.0003 Å
• b: 6.6071 ± 0.0002 Å
• c: 19.0188 ± 0.0007 Å
• α: 90°
• β: 107.548 ± 0.001°
• γ: 90°
• Cell volume: 1617.86 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No