Information card for entry 4078346

Structure parameters

• Formula: C71 H87 N O4 Zr
• Calculated formula: C87 H55 N 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: 15.559 ± 0.002 Å
• b: 16.936 ± 0.002 Å
• c: 23.58 ± 0.004 Å
• α: 90 ± 0°
• β: 90.15 ± 0.01°
• γ: 90 ± 0°
• Cell volume: 6213.5 ± 1.5 ų
• Cell temperature: 25 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3015
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections: 0.2582
• Weighted residual factors for significantly intense reflections: 0.1971
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.238
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No