Information card for entry 7024104

Structure parameters

• Formula: C68 H93 N O3 Zr
• Calculated formula: C68 H93 N O3 Zr
• SMILES: [Zr](=NC12CC3CC(C2)CC(C1)C3)(Oc1c(cc(cc1C12CC3CC(C2)CC(C1)C3)C)C12CC3CC(C2)CC(C1)C3)(Oc1c(cc(cc1C12CC3CC(C2)CC(C1)C3)C)C12CC3CC(C2)CC(C1)C3)[O]1CCCC1
• Title of publication: Syntheses and structures of zirconium(IV) complexes supported by 2,6-di-adamantylaryloxide ligands and formation of arene-bridged dizirconium complexes with an inverse sandwich structure.
• Authors of publication: Watanabe, Takahito; Ishida, Yutaka; Matsuo, Tsukasa; Kawaguchi, Hiroyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 484 - 491
• a: 11.66 ± 0.03 Å
• b: 15.44 ± 0.04 Å
• c: 17.16 ± 0.05 Å
• α: 83.04 ± 0.18°
• β: 83.19 ± 0.18°
• γ: 64.15 ± 0.11°
• Cell volume: 2752 ± 13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No