Information card for entry 4065938

Structure parameters

• Formula: C47 H43 O3 Y
• Calculated formula: C47 H43 O3 Y
• SMILES: [Y]12345678(O[C@]9%10OC(=C(c%11ccccc%11)c%11ccccc%11)[C@@H]%11C=C[C@H](C9(c9ccccc9)c9ccccc9)[C@H]%10%11)([O]9CCCC9)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Y]12345678(O[C@@]9%10OC(=C(c%11ccccc%11)c%11ccccc%11)[C@H]%11C=C[C@@H](C9(c9ccccc9)c9ccccc9)[C@@H]%10%11)([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: Unexpected Tandem Reactions of Tris(cyclopentadieny1)lanthanide with Diphenylketene and Regeneration of the η5-Bonding Mode: One-Pot Synthesis of Heteroleptic Yttrocenes from Simple (C5H5)3Y Precursors
• Authors of publication: Li, Xiaoqing; Liu, Ruiting; Zhang, Zhengxing; Mu, Xiaoming; Weng, Linhong; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3298
• a: 11.137 ± 0.005 Å
• b: 11.515 ± 0.005 Å
• c: 15.65 ± 0.006 Å
• α: 77.633 ± 0.006°
• β: 80.58 ± 0.006°
• γ: 75.492 ± 0.005°
• Cell volume: 1885 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No