Information card for entry 4316472

Structure parameters

• Formula: C22 H29 N2 Y
• Calculated formula: C22 H29 N2 Y
• SMILES: [Y]123456789([N](C(C)C)=C(N1C(C)C)C1=CC=CC1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: A New Strategy for Ring Modification of Metallocenes: Carbodiimide Insertion into the η5-Y-C5H5 Bond and Subsequent Isomerization
• Authors of publication: Chengfu Pi; Xiaoqing Li; Lili Zhang; Ruiting Liu; Linhong Weng; Xigeng Zhou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7632 - 7634
• a: 8.515 ± 0.003 Å
• b: 29.621 ± 0.01 Å
• c: 9.349 ± 0.003 Å
• α: 90°
• β: 113.547 ± 0.005°
• γ: 90°
• Cell volume: 2161.7 ± 1.3 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: 0.1239
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No