Information card for entry 4073743

Structure parameters

• Formula: C43 H29 Cl F10 N P Zr
• Calculated formula: C43 H29 Cl F10 N P Zr
• SMILES: [Zr]123456789(Cl)([N](=C1C(=C(C#Cc1ccccc1)P(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)C(C)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 12.5348 ± 0.0002 Å
• b: 17.3494 ± 0.0003 Å
• c: 18.25 ± 0.0003 Å
• α: 90°
• β: 103.452 ± 0.001°
• γ: 90°
• Cell volume: 3859.97 ± 0.11 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• 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: 0.1849
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No