Information card for entry 7107629

Structure parameters

• Formula: C26 H36 Cl Cu N9 O7
• Calculated formula: C26 H36 Cl Cu N9 O7
• SMILES: [Cu]12(ON(=O)=O)([n]3c([nH]c(C)c3Cc3[n]1c([nH]c3C)CC)CC)[n]1c([nH]c(C)c1Cc1[n]2c([nH]c1C)CC)CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Reaction of a copper(II)-nitrosyl complex with hydrogen peroxide: putative formation of a copper(I)-peroxynitrite intermediate
• Authors of publication: Apurba Kalita; Pankaj Kumar; Biplab Mondal
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4636
• a: 19.5792 ± 0.0016 Å
• b: 9.3484 ± 0.0008 Å
• c: 18.7219 ± 0.0016 Å
• α: 90°
• β: 102.51 ± 0.005°
• γ: 90°
• Cell volume: 3345.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1588
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2414
• Weighted residual factors for all reflections included in the refinement: 0.2901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No