Information card for entry 4080193

Structure parameters

• Formula: C23 H24 Cl N Zr
• Calculated formula: C23 H24 Cl N Zr
• SMILES: [Zr]123456789([n]%10ccccc%10C9=C=C9CCCCC9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Cl-]
• Title of publication: Unusual Regioselectivity in the Aldehyde Addition Reactions of Allenyl/Propargyl Zirconium Complexes Derived from γ-(2-Pyridyl)propargyl Ethers: Synthesis of Multisubstituted α-Hydroxyallenes
• Authors of publication: Fan, Guoqin; Xie, Xin; Liu, Yuanhong; Li, Yuxue
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1636
• a: 10.9362 ± 0.0006 Å
• b: 10.4056 ± 0.0006 Å
• c: 17.3083 ± 0.001 Å
• α: 90°
• β: 93.29 ± 0.001°
• γ: 90°
• Cell volume: 1966.4 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No