Information card for entry 4303477

Structure parameters

• Common name: (N-{2-[(2-sulfinyl-2-methylpropyl)amino]ethyl}-1- methylimidazole-2-carboxamido)nickel(II)
• Chemical name: (N-{2-[(2-sulfinyl-2-methylpropyl)amino]ethyl}-1- methylimidazole-2-carboxamido)nickel(II)
• Formula: C11 H18 N4 Ni O3 S
• Calculated formula: C11 H18 N4 Ni O3 S
• SMILES: c12[n]([Ni]34S(=O)(=O)C(C[NH]4CCN3C2=O)(C)C)ccn1C
• Title of publication: Synthesis and Sulfur Oxygenation of a (N3S)Ni Complex Related to Nickel-Containing Superoxide Dismutase
• Authors of publication: Christopher S. Mullins; Craig A. Grapperhaus; Brian C. Frye; Larry H. Wood; Amy J. Hay; Robert M. Buchanan; Mark S. Mashuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9974 - 9976
• a: 6.0103 ± 0.0009 Å
• b: 10.1562 ± 0.0015 Å
• c: 23.342 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1424.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No