Information card for entry 4346148

Structure parameters

• Formula: C30 H54 B2 F8 N6 Ni S6
• Calculated formula: C30 H54 B2 F8 N6 Ni S6
• SMILES: [B](F)(F)(F)[F-].C12N(CCN(C2=[S][Ni]23([S]=1)([S]=C1C(N(CCN1C(C)C)C(C)C)=[S]3)[S]=C1C(N(CCN1C(C)C)C(C)C)=[S]2)C(C)C)C(C)C.[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: 15.0044 ± 0.0011 Å
• b: 15.0044 ± 0.0011 Å
• c: 11.995 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2338.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.591
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No