Information card for entry 4125838

Structure parameters

• Formula: C21 H15 Cl4 Cu F6 N3 O3
• Calculated formula: C21 H15 Cl4 Cu F6 N3 O3
• SMILES: [Cu]12([O]=NO1)([O]1CCCC1)N(C(=CC(=[N]2c1c(Cl)cccc1Cl)C(F)(F)F)C(F)(F)F)c1c(Cl)cccc1Cl
• 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: 8.0134 ± 0.0005 Å
• b: 11.9127 ± 0.0007 Å
• c: 13.9735 ± 0.0008 Å
• α: 102.98 ± 0.001°
• β: 91.754 ± 0.001°
• γ: 101.233 ± 0.001°
• Cell volume: 1271.08 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No