Information card for entry 4070699

Structure parameters

• Formula: C32 H55 F3 N6 O3 S Si2 Zr
• Calculated formula: C32 H55 F3 N6 O3 S Si2 Zr
• SMILES: C1C2(CN([Si](C)(C)C(C)(C)C)[Zr](N1[Si](C)(C)C(C)(C)C)([n]1c2cccc1)(N=C=NC(C)(C)C)([n]1ccccc1)OS(=O)(=O)C(F)(F)F)C
• Title of publication: A Zirconium (1-Pyridinio)imido Complex: Facile N−N Bond Cleavage and N−C Bond Formation
• Authors of publication: Herrmann, Heike; Lloret Fillol, Julio; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 172
• a: 10.4937 ± 0.0005 Å
• b: 19.0633 ± 0.0009 Å
• c: 20.8233 ± 0.001 Å
• α: 90°
• β: 102.123 ± 0.001°
• γ: 90°
• Cell volume: 4072.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No