Information card for entry 4130168

Structure parameters

• Formula: C26 H31 Cu F3 N4 O6 S
• Calculated formula: C26 H31 Cu F3 N4 O6 S
• SMILES: [Cu]123([O](c4c(cc(cc4C)C(C)(C)C)C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)C)ON=O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A trans-Hyponitrite Intermediate in the Reductive Coupling and Deoxygenation of Nitric Oxide by a Tricopper-Lewis Acid Complex.
• Authors of publication: Lionetti, Davide; de Ruiter, Graham; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 5008 - 5011
• a: 20.569 ± 0.002 Å
• b: 15.5906 ± 0.0015 Å
• c: 18.3755 ± 0.0018 Å
• α: 90°
• β: 104.318 ± 0.003°
• γ: 90°
• Cell volume: 5709.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.074
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1176
• 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: No
• Has Fobs: No