Information card for entry 4084351

Structure parameters

• Formula: C36 H50 Zr
• Calculated formula: C36 H50 Zr
• SMILES: [Zr]123456789%10%11([C](=C%12C(CCCCC%12(C)C)(C)C)=[C]1=[C]2=[C]3=C1C(CCCCC1(C)C)(C)C)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]9[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: 15.006 ± 0.007 Å
• b: 12.037 ± 0.005 Å
• c: 17.887 ± 0.008 Å
• α: 90°
• β: 110.549 ± 0.0017°
• γ: 90°
• Cell volume: 3025 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No