Information card for entry 4125389

Structure parameters

• Chemical name: [Cl2NNF6]Cu(tBuBnSSBntBu)
• Formula: C39 H37 Cl4 Cu F6 N2 S2
• Calculated formula: C39 H37 Cl4 Cu F6 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: 17.9172 ± 0.0011 Å
• b: 17.5654 ± 0.001 Å
• c: 25.9568 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8169.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No