Information card for entry 4081854

Structure parameters

• Formula: C71 H57 B F24 Ni P2 Ru S2
• Calculated formula: C71 H57 B F24 Ni P2 Ru S2
• SMILES: [Ru]12345678([H][Ni]69%10([P](c6ccccc6)(c6ccccc6)CC[P]9(c6ccccc6)c6ccccc6)[S]7CCC[S]8%10)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Organo Ruthenium‒Nickel Dithiolates with Redox-Responsive Nickel Sites
• Authors of publication: Chambers, Geoffrey M.; Angamuthu, Raja; Gray, Danielle L.; Rauchfuss, Thomas B.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6324
• a: 12.3813 ± 0.0015 Å
• b: 16.484 ± 0.002 Å
• c: 18.511 ± 0.002 Å
• α: 102.366 ± 0.001°
• β: 103.852 ± 0.001°
• γ: 92.997 ± 0.001°
• Cell volume: 3561.6 ± 0.7 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No