Information card for entry 7101897

Structure parameters

• Common name: Bis-(1,3-di(isopropyl)imidazol-2-ylidene- )(Phenylthiooxyl)(phenyl)nickel(ii)
• Chemical name: Bis-{1,3-di(isopropyl)imidazol-2-ylidene-}(Phenylthiooxyl)(phenyl)nickel(II)
• Formula: C30 H42 N4 Ni O S
• Calculated formula: C30 H42 N4 Ni O S
• SMILES: O(Sc1ccccc1)[Ni](=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)c1ccccc1
• Title of publication: Unusual nickel-mediated C‒S cleavage of alkyl and aryl sulfoxides
• Authors of publication: Schaub, Thomas; Backes, Marc; Radius, Udo
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 2037 - 2039
• a: 10.861 ± 0.002 Å
• b: 19.288 ± 0.004 Å
• c: 28.695 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6011 ± 2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No