Information card for entry 4125835

Structure parameters

• Formula: C46 H37 Cl4 Cu F6 N2 S2
• Calculated formula: C46 H37 Cl4 Cu F6.003 N2 S2
• 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: 30.9319 ± 0.0018 Å
• b: 18.2206 ± 0.001 Å
• c: 19.219 ± 0.0011 Å
• α: 90°
• β: 127.608 ± 0.001°
• γ: 90°
• Cell volume: 8581 ± 0.9 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: 0.0833
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No