Information card for entry 2311506

Structure parameters

• Chemical name: (η^5^,η^1^-Adamantylidenepentafulvene)bis(η^5^-cyclopentadienyl)zirconium(IV)‒toluene‒<i>n</i>-hexane (8/1/1)
• Formula: C26.62 H30.75 Zr
• Calculated formula: C26.625 H30.75 Zr
• Title of publication: Crystal structure of the formal 20 electron zirconocene penta-fulvene complex Cp₂Zr(η⁵,η¹-adamantyl-idene-penta-fulvene):toluene:<i>n</i>-hexane = 1:0.125:0.125.
• Authors of publication: Fischer, Malte; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1823 - 1826
• a: 13.6751 ± 0.0006 Å
• b: 16.0733 ± 0.0007 Å
• c: 19.5889 ± 0.0009 Å
• α: 98.6919 ± 0.0018°
• β: 109.424 ± 0.0016°
• γ: 90.5484 ± 0.0016°
• Cell volume: 4005.8 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No