Information card for entry 4128054

Structure parameters

• Chemical name: [iPr2NNF6]NiO2N2-K[2.2.2-Kryptofix]
• Formula: C47 H71 F6 K N6 Ni O8
• Calculated formula: C47 H71 F6 K N6 Ni O8
• SMILES: [Ni]12(N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C(F)(F)F)C(F)(F)F)c2c(cccc2C(C)C)C(C)C)ON=NO1.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• Title of publication: Nitrosyl Linkage Isomers: NO Coupling to N₂O at a Mononuclear Site.
• Authors of publication: Kundu, Subrata; Phu, Phan N.; Ghosh, Pokhraj; Kozimor, Stosh A.; Bertke, Jeffery A.; Stieber, S Chantal E; Warren, Timothy H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1415 - 1419
• a: 10.5729 ± 0.0008 Å
• b: 38.111 ± 0.003 Å
• c: 13.4355 ± 0.0009 Å
• α: 90°
• β: 104.692 ± 0.002°
• γ: 90°
• Cell volume: 5236.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No