Information card for entry 4133963

Structure parameters

• Common name: [mCH]Cu(O2N)(ClO4)2
• Formula: C35 H49 Cl2 Cu N7 O13
• Calculated formula: C35 H49 Cl2 Cu N7 O13
• SMILES: [Cu]123(ON=O)[N]45CC[NH]1Cc1cccc(OCC[NH+](CCOc6cccc(C[NH]2CC4)c6)CCOc2cccc(C[NH]3CC5)c2)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive Outer Coordination Sphere in Phenol Oxidation.
• Authors of publication: Mondal, Aditesh; Reddy, Kiran P.; Bertke, Jeffery A.; Kundu, Subrata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1726 - 1730
• a: 16.0633 ± 0.0014 Å
• b: 13.4867 ± 0.0011 Å
• c: 18.5991 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4029.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No