Information card for entry 4346147

Structure parameters

• Common name: NibisNNisoprop
• Formula: C20 H36 B2 F8 N4 Ni S4
• Calculated formula: C20 H36 B2 F8 N4 Ni S4
• SMILES: [B](F)(F)(F)[F-].C12C(N(CCN2C(C)C)C(C)C)=[S][Ni]2([S]=1)[S]=C1C(N(C(C)C)CCN1C(C)C)=[S]2.[B](F)(F)(F)[F-]
• Title of publication: Solution, Solid, and Gas Phase Studies on a Nickel Dithiolene System: Spectator Metal and Reactor Ligand.
• Authors of publication: Mogesa, Benjamin; Perera, Eranda; Rhoda, Hannah M.; Gibson, John K.; Oomens, Jos; Berden, Giel; van Stipdonk, Michael J.; Nemykin, Victor N.; Basu, Partha
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 7703 - 7716
• a: 6.3719 ± 0.0006 Å
• b: 13.1449 ± 0.0012 Å
• c: 18.4581 ± 0.0017 Å
• α: 90°
• β: 96.073 ± 0.007°
• γ: 90°
• Cell volume: 1537.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No