Information card for entry 4070698

Structure parameters

• Formula: C39 H59 F3 N6 O3 S Si2 Zr
• Calculated formula: C39 H59 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=n1ccccc1)([n]1ccccc1)OS(=O)(=O)C(F)(F)F)C.c1(ccccc1)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: 10.8684 ± 0.0011 Å
• b: 13.9752 ± 0.0015 Å
• c: 15.6286 ± 0.0017 Å
• α: 82.742 ± 0.002°
• β: 81.84 ± 0.002°
• γ: 75.184 ± 0.002°
• Cell volume: 2261.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No