Information card for entry 4336171

Structure parameters

• Common name: [2-methylsulfanyl phenyl]pyridine-2-carboxamide nitrido-O-copper(II)
• Formula: C13 H11 Cu N3 O3 S
• Calculated formula: C13 H11 Cu N3 O3 S
• SMILES: [Cu]12([S](c3c(N2C(=O)c2[n]1cccc2)cccc3)C)ON=O
• Title of publication: Copper Complexes Relevant to the Catalytic Cycle of Copper Nitrite Reductase: Electrochemical Detection of NO(g) Evolution and Flipping of NO2 Binding Mode upon CuII →CuI Reduction
• Authors of publication: Ram Chandra Maji; Suman Kumar Barman; Suprakash Roy; Sudip K. Chatterjee; Faye L. Bowles; Marilyn M. Olmstead; Apurba K. Patra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11084 - 11095
• a: 7.07 ± 0.004 Å
• b: 10.986 ± 0.007 Å
• c: 17.65 ± 0.011 Å
• α: 105.695 ± 0.014°
• β: 92.008 ± 0.006°
• γ: 93.611 ± 0.004°
• Cell volume: 1315.2 ± 1.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No