Information card for entry 4316473

Structure parameters

• Formula: C22 H29 N2 Y
• Calculated formula: C22 H29 N2 Y
• SMILES: [Y]123456789%10%11%12%13([N](=C(NC(C)C)[c]%141[cH]%10[cH]%11[cH]%12[cH]2%14)C(C)C)([cH]1[cH]6[cH]5[cH]4[cH]31)[cH]1[cH]9[cH]8[cH]%13[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: 7.956 ± 0.003 Å
• b: 15.122 ± 0.006 Å
• c: 17.222 ± 0.006 Å
• α: 90°
• β: 93.501 ± 0.005°
• γ: 90°
• Cell volume: 2068.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No