Information card for entry 4064647

Structure parameters

• Formula: C36 H38 Zr
• Calculated formula: C36 H38 Zr
• SMILES: c1cc(C(=[C]2[Zr]3456789%10%11%12([C](=[C]8=[C]=25)=C(C(C)(C)C)c2ccccc2)([cH]2[cH]3[cH]6[cH]7[cH]42)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)C(C)(C)C)ccc1
• Title of publication: Characterization of theEIsomer of Tetrasubstituted [5]Cumulene and Trapping of theZIsomer as a Zirconocene Complex
• Authors of publication: Suzuki, Noriyuki; Ohara, Nozomu; Nishimura, Kosuke; Sakaguchi, Yoshio; Nanbu, Shinkoh; Fukui, Sohei; Nagao, Hirotaka; Masuyama, Yoshiro
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3544
• a: 52.948 ± 0.016 Å
• b: 12.536 ± 0.004 Å
• c: 8.677 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5759 ± 3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No