Information card for entry 4063905

Structure parameters

• Formula: C28 H30 O Ti
• Calculated formula: C28 H20 O Ti
• SMILES: [Ti]12345678(OC(C)(C)C)(/C(=C/c9ccccc9)c9ccccc9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Coupling Reaction of a Cyclopentadienyl Ligand with a Dienyl or Alkenyl Moiety on Titanocene
• Authors of publication: Song, Zhiyi; Hsieh, Yi-Fang; Kanno, Ken-ichiro; Nakajima, Kiyohiko; Takahashi, Tamotsu
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 844
• a: 15.6667 ± 0.0006 Å
• b: 8.1537 ± 0.0003 Å
• c: 18.2629 ± 0.0007 Å
• α: 90°
• β: 95.956 ± 0.001°
• γ: 90°
• Cell volume: 2320.34 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No