Information card for entry 4120430

Structure parameters

• Formula: C16 H33 F3 N4 Ni O5 S
• Calculated formula: C16 H33 F3 N4 Ni O5 S
• SMILES: [Ni]123(OC=O)[N]4(CC[N]1(CCC[N]2(CC[N]3(CCC4)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam core.
• Authors of publication: Heims, Florian; Pfaff, Florian Felix; Abram, Sarah-Luise; Farquhar, Erik R.; Bruschi, Maurizio; Greco, Claudio; Ray, Kallol
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 582 - 585
• a: 11.5083 ± 0.0004 Å
• b: 11.7852 ± 0.0004 Å
• c: 16.1123 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.27 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.747
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No