Information card for entry 4078345

Structure parameters

• Formula: C111 H152 O10 Zr2
• Calculated formula: C118 H98 O10 Zr2
• 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: 12.375 ± 0.002 Å
• b: 40.636 ± 0.005 Å
• c: 21.083 ± 0.003 Å
• α: 90 ± 0°
• β: 103.91 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 10291 ± 3 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 4
• 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: 0.2196
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections: 0.198
• Weighted residual factors for significantly intense reflections: 0.1592
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.167
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No