Information card for entry 7112054

Structure parameters

• Formula: C25 H25 Cl Cu N6 O7
• Calculated formula: C25 H25 Cl Cu N6 O7
• SMILES: [Cu]123([n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1cccc([n]31)NCc1ccccc1)ON(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Peroxynitrite chemistry derived from nitric oxide reaction with a Cu(II)-OOH species and a copper mediated NO reductive coupling reaction
• Authors of publication: Sunghee Kim; Maxime A. Siegler; Kenneth D. Karlin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2844
• a: 10.2366 ± 0.0015 Å
• b: 11.5506 ± 0.0016 Å
• c: 12.0967 ± 0.0012 Å
• α: 111.662 ± 0.012°
• β: 94.591 ± 0.01°
• γ: 98.2 ± 0.012°
• Cell volume: 1301.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No