Information card for entry 4112113

Structure parameters

• Formula: C77 H102 O6 Zr2
• Calculated formula: C77 H70 O6 Zr2
• Title of publication: A Synthetic Cycle for H2/CO Activation and Allene Synthesis Using Recyclable Zirconium Complexes
• Authors of publication: Tsukasa Matsuo; Hiroyuki Kawaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17198 - 17199
• a: 12.301 ± 0.003 Å
• b: 14.652 ± 0.004 Å
• c: 20.832 ± 0.006 Å
• α: 80.921 ± 0.007°
• β: 83.41 ± 0.008°
• γ: 72.137 ± 0.006°
• Cell volume: 3520.1 ± 1.6 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No