Information card for entry 4336172

Structure parameters

• Common name: RM-7
• Formula: C13 H15 Cl Cu N2 O7 S
• Calculated formula: C13 H15 Cl Cu N2 O7 S
• SMILES: [Cu]12([S](c3c(N2C(=O)c2[n]1cccc2)cccc3)C)([OH2])OCl(=O)(=O)=O.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: 7.6549 ± 0.0007 Å
• b: 19.104 ± 0.002 Å
• c: 22.017 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3219.7 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No