Information card for entry 7026568

Structure parameters

• Formula: C22 H28 Cl2 N2 Zr
• Calculated formula: C22 H28 Cl2 N2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10%11[c]4([C@](C[C@H]%10C)(N(C)C)[C@@H]4C=C[c]%105[c]6([cH]7[c]8([c]94%10)C)N(C)C)[cH]3[cH]2[cH]1%11.[Zr]123456789(Cl)(Cl)[c]%10%11[c]4([C@@](C[C@@H]%10C)(N(C)C)[C@H]4C=C[c]%105[c]6([cH]7[c]8([c]94%10)C)N(C)C)[cH]3[cH]2[cH]1%11
• 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: 9.1539 ± 0.0002 Å
• b: 10.5147 ± 0.0002 Å
• c: 12.151 ± 0.0003 Å
• α: 66.631 ± 0.001°
• β: 81.662 ± 0.001°
• γ: 84.245 ± 0.002°
• Cell volume: 1061.08 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No