Information card for entry 4073740

Structure parameters

• Formula: C41 H33 P Zr
• Calculated formula: C41 H33 P Zr
• SMILES: [Zr]12345678(C(=C(\P(c9ccccc9)c9ccccc9)C#Cc9ccccc9)\c9ccccc9)(C#CC)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Formation and Structural and Dynamic Features of Atropisomeric η2-Iminoacyl Zirconium Complexes
• Authors of publication: Spies, Patrick; Kehr, Gerald; Kehr, Seda; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5612
• a: 8.291 ± 0.001 Å
• b: 25.129 ± 0.001 Å
• c: 15.434 ± 0.001 Å
• α: 90°
• β: 92.97 ± 0.01°
• γ: 90°
• Cell volume: 3211.3 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No