Information card for entry 4125836

Structure parameters

• Formula: C17 H7 Cl4 Cu F6 N3 O2
• Calculated formula: C17 H7 Cl4 Cu F6 N3 O2
• SMILES: C1(=CC(C(F)(F)F)=[N]([Cu]2(N1c1c(cccc1Cl)Cl)ON=[O]2)c1c(cccc1Cl)Cl)C(F)(F)F
• Title of publication: Copper(II) Activation of Nitrite: Nitrosation of Nucleophiles and Generation of NO by Thiols.
• Authors of publication: Kundu, Subrata; Kim, William Y.; Bertke, Jeffery A.; Warren, Timothy H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1045 - 1048
• a: 12.5124 ± 0.0008 Å
• b: 9.5784 ± 0.0006 Å
• c: 18.2174 ± 0.0012 Å
• α: 90°
• β: 94.815 ± 0.002°
• γ: 90°
• Cell volume: 2175.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No