Information card for entry 2017561

Structure parameters

• Chemical name: [bis(η^5^-cyclopentadienyl)phenylphosphine]dichloridozirconium(IV)
• Formula: C16 H13 Cl2 P Zr
• Calculated formula: C16 H13 Cl2 P Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10(P([c]%115[cH]6[cH]7[cH]8[cH]9%11)c5ccccc5)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: The <i>ansa</i>-zirconocene [bis(η^5^-cyclopentadienyl)phenylphosphine]dichloridozirconium(IV)
• Authors of publication: Büschel, Susanne; Daniliuc, Constantin; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: m86 - m88
• a: 27.2712 ± 0.0006 Å
• b: 7.3272 ± 0.0002 Å
• c: 15.4592 ± 0.0003 Å
• α: 90°
• β: 100.389 ± 0.002°
• γ: 90°
• Cell volume: 3038.44 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes