Information card for entry 4078341

Structure parameters

• Formula: C50 H64 O4 Zr
• Calculated formula: C59 H31 O4 Zr
• Title of publication: Zirconium−Butadiene Bonded over a Planar Set of Oxygens Derived from Calix[4]arene and Its Behavior as a Source of Zirconium(II)
• Authors of publication: Caselli, Alessandro; Giannini, Luca; Solari, Euro; Floriani, Carlo; Re, Nazzareno; Chiesi-Villa, Angiola; Rizzoli, Corrado
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 5457
• a: 10.411 ± 0.002 Å
• b: 12.931 ± 0.003 Å
• c: 34.344 ± 0.007 Å
• α: 90 ± 0°
• β: 98.72 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 4570.1 ± 1.7 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2104
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections: 0.3407
• Weighted residual factors for significantly intense reflections: 0.215
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No