Information card for entry 4084717

Structure parameters

• Formula: C21 H27 N Zr
• Calculated formula: C21 H27 N Zr
• SMILES: [Zr]123456789%10([NH]=C(C=C([C]2#[C]1C(C)(C)C)C)C)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Crystal Packing Induced Carbon‒Carbon Double‒Triple Bond Isomerization in a Zirconocene Complex
• Authors of publication: Brandenburg, Jan Gerit; Bender, Georg; Ren, Jinjun; Hansen, Andreas; Grimme, Stefan; Eckert, Hellmut; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5358
• a: 8.0455 ± 0.0009 Å
• b: 8.7936 ± 0.0018 Å
• c: 27.534 ± 0.002 Å
• α: 90°
• β: 92.878 ± 0.006°
• γ: 90°
• Cell volume: 1945.5 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No