Information card for entry 4120431

Structure parameters

• Formula: C24 H41 F12 N8 Ni P2
• Calculated formula: C24 H41 F12 N8 Ni P2
• SMILES: [Ni]1234N5N6c7c(N5CC[N]51CC[N]2(CCC[N]3(CC[N]4(CCC5)C)CC6)C)cccc7.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 17.2639 ± 0.0006 Å
• b: 18.5917 ± 0.0006 Å
• c: 20.0435 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6433.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No