Information card for entry 4084354

Structure parameters

• Formula: C37 H55 N Zr
• Calculated formula: C37 H55 N Zr
• SMILES: [Zr]123456789([C](=C=C(C(C)(C)C)C(C)(C)C)=[C]1=C=C(C(C)(C)C)C(C)(C)C)(C#[N]C(C)(C)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 10.6733 ± 0.0009 Å
• b: 21.1693 ± 0.0019 Å
• c: 16.3627 ± 0.0016 Å
• α: 90°
• β: 107.894 ± 0.0016°
• γ: 90°
• Cell volume: 3518.3 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No