Information card for entry 4084349

Structure parameters

• Formula: C32 H46 Zr
• Calculated formula: C32 H46 Zr
• SMILES: [C]1(=C(C(C)(C)C)C(C)(C)C)=[C]2[Zr]3456789%10%111([cH]1[cH]3[cH]7[cH]9[cH]41)([C](=[C]=25)=C(C(C)(C)C)C(C)(C)C)[cH]1[cH]6[cH]8[cH]%10[cH]%111
• Title of publication: Haptotropic Shift of [5]Cumulenes in Zirconocene Complexes and Effects of Steric Factors
• Authors of publication: Suzuki, Noriyuki; Yoshitani, Takao; Inoue, Shota; Hashizume, Daisuke; Yoshida, Hajime; Tezuka, Meguru; Ida, Keisuke; Nagashima, Sayoko; Chihara, Teiji; Kobayashi, Osamu; Nanbu, Shinkoh; Masuyama, Yoshiro
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5220
• a: 24.592 ± 0.012 Å
• b: 8.945 ± 0.003 Å
• c: 15.421 ± 0.008 Å
• α: 90°
• β: 123.972 ± 0.008°
• γ: 90°
• Cell volume: 2813 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No