Information card for entry 4316471

Structure parameters

• Formula: C22 H29 N2 Y
• Calculated formula: C22 H29 N2 Y
• SMILES: [Y]123456789%10%11%12([N](C(C)C)=C=NC(C)C)([cH]%13[cH]9[cH]%10[cH]2[cH]1%13)([cH]1[cH]6[cH]5[cH]4[cH]31)[cH]1[cH]%11[cH]%12[cH]8[cH]71
• 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: 8.392 ± 0.009 Å
• b: 10.643 ± 0.012 Å
• c: 12.394 ± 0.014 Å
• α: 92.301 ± 0.015°
• β: 102.283 ± 0.015°
• γ: 107.941 ± 0.014°
• Cell volume: 1022 ± 2 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: 0.1061
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No