Information card for entry 4079801

Structure parameters

• Formula: C23 H37 F6 N3 Ni O6 Ru S4
• Calculated formula: C23 H37 F6 N3 Ni O6 Ru S4
• SMILES: [Ru]123456([S]7[Ni]89[S]1CC[N]9(CCC[N]8(CC7)C)C)([N]#CC)[c]1([c]2([cH]3[c]4([c]5([cH]61)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Selective Redox Activation of H2or O2in a [NiRu] Complex by Aromatic Ligand Effects
• Authors of publication: Kim, Kyoungmok; Kishima, Takahiro; Matsumoto, Takahiro; Nakai, Hidetaka; Ogo, Seiji
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 79
• a: 11.9302 ± 0.0013 Å
• b: 20.768 ± 0.002 Å
• c: 13.017 ± 0.0013 Å
• α: 90°
• β: 93.9015 ± 0.0018°
• γ: 90°
• Cell volume: 3217.7 ± 0.6 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No