Information card for entry 1557729

Structure parameters

• Common name: Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) [Zr(C9H7)2Cl2]
• Formula: C18 H14 Cl2 Zr
• Calculated formula: C18 Cl2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9%10[c]4([cH]3[cH]2[cH]19)cccc%10)[c]12[c]8([cH]7[cH]6[cH]51)cccc2
• Title of publication: Low-Temperature Crystal Structures of Dichlorobis(eta5-indenyl)zirconium(IV) at 153 K and Dichlorobis(eta5-cyclopentadienyl)zirconium(IV) at 193 K
• Authors of publication: Repo, Timo; Klinga, Martti; Mutikainen, Ilpo; Su, Yincai; Leskela, Markku; Polamo, Mika
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 1116 - 1120
• a: 19.363 ± 0.012 Å
• b: 6.968 ± 0.004 Å
• c: 11.867 ± 0.006 Å
• α: 90°
• β: 104.62 ± 0.04°
• γ: 90°
• Cell volume: 1549.3 ± 1.6 ų
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No