Information card for entry 7101895

Structure parameters

• Common name: Bis-(1,3-di(isopropyl)imidazol-2- ylidene)(methylsulfoxyl)(methyl)nickel(ii)
• Chemical name: Bis-{1,3-di(isopropyl)imidazol-2-ylidene)(methylsulfoxyl)(methyl)nickel(II)
• Formula: C27 H46 N4 Ni O S
• Calculated formula: C27 H46 N4 Ni O S
• SMILES: O=S([Ni](=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)C)C.c1cccc(C)c1
• 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: 8.9991 ± 0.0006 Å
• b: 12.2314 ± 0.0005 Å
• c: 27.8178 ± 0.0018 Å
• α: 90°
• β: 93.695 ± 0.008°
• γ: 90°
• Cell volume: 3055.6 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No