Information card for entry 4060213

Structure parameters

• Chemical name: Cp2Zr(mu:hapto-2:hapto2-1,2,3-butatriene)Zr(PMe3)Cp2 6
• Formula: C22 H30 Zr
• Calculated formula: C22 H30 Zr
• Title of publication: Synthesis and Structure of 1-Zirconacyclopent-3-yne Complexes without Substituents Adjacent to the Triple Bond
• Authors of publication: Noriyuki Suzuki; Naoto Aihara; Hidemichi Takahara; Takaaki Watanabe; Masakazu Iwasaki; Masahiko Saburi; Daisuke Hashizume; Teiji Chihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 60 - 61
• a: 26.7687 ± 0.0011 Å
• b: 8.7564 ± 0.0003 Å
• c: 8.0887 ± 0.0004 Å
• α: 90°
• β: 91.063 ± 0.002°
• γ: 90°
• Cell volume: 1895.64 ± 0.14 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No