Information card for entry 7107628

Structure parameters

• Formula: C26 H36 Cu N9 O7
• Calculated formula: C26 H36 Cu N9 O7
• SMILES: c1([n]2c(c(C)[nH]1)Cc1c([nH]c([n]1[Cu]132(ON(=O)=[O]3)[n]2c(CC)[nH]c(C)c2Cc2c([nH]c([n]12)CC)C)CC)C)CC.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: 9.3665 ± 0.001 Å
• b: 9.6913 ± 0.0011 Å
• c: 18.1622 ± 0.0018 Å
• α: 90°
• β: 90.203 ± 0.005°
• γ: 90°
• Cell volume: 1648.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No