Information card for entry 7026571

Structure parameters

• Formula: C15 H17 Cl2 N Zr
• Calculated formula: C15 H17 Cl2 N Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9%10[cH]1[cH]2[cH]3[c]4%10CC=C9N(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 6.6449 ± 0.0002 Å
• b: 11.6187 ± 0.0003 Å
• c: 19.6379 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1516.15 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No