Information card for entry 4303476

Structure parameters

• Common name: (N-{2-[(2-mercapto-2-methylpropyl)amino]ethyl}- 1-methylimidazole-2-carboxamido)nickel(II)
• Chemical name: (N-{2-[(2-mercapto-2-methylpropyl)amino]ethyl}- 1-methylimidazole-2-carboxamido)nickel(II)
• Formula: C11 H20 N4 Ni O2 S
• Calculated formula: C11 H20 N4 Ni O2 S
• SMILES: [Ni]123SC(C[NH]3CCN2C(=O)c2[n]1ccn2C)(C)C.O
• 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: 24.166 ± 0.011 Å
• b: 5.302 ± 0.003 Å
• c: 11.363 ± 0.005 Å
• α: 90°
• β: 97.407 ± 0.007°
• γ: 90°
• Cell volume: 1443.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No