Information card for entry 4084356

Structure parameters

• Formula: C26 H40
• Calculated formula: C26 H40
• SMILES: C1(=C=C=C=C=C2C(CCCCC2(C)C)(C)C)C(C)(CCCCC1(C)C)C
• 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: 10.0699 ± 0.0014 Å
• b: 9.7803 ± 0.0018 Å
• c: 11.7524 ± 0.0013 Å
• α: 90°
• β: 91.295 ± 0.007°
• γ: 90°
• Cell volume: 1157.2 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No