Information card for entry 4066998

Structure parameters

• Formula: C32 H33 O2 Y
• Calculated formula: C32 H33 O2 Y
• SMILES: [Y]12345678(OC(c9ccccc9)(c9ccccc9)C9=CCC=C9)([O]9CCCC9)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Reactions of Cp3Y with Benzophenone: A Simple and Efficient Method for Transformation of Unsubstituted Cyclopentadienyl to Bridgedansa-Cyclopentadienyl/Alkoxyl Ligand
• Authors of publication: Li, Xiaoqing; Hong, Jianquan; Liu, Ruiting; Weng, Linhong; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4606
• a: 10.4921 ± 0.0019 Å
• b: 18.048 ± 0.003 Å
• c: 14.712 ± 0.003 Å
• α: 90°
• β: 107.721 ± 0.003°
• γ: 90°
• Cell volume: 2653.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No