Information card for entry 4326226

Structure parameters

• Formula: C24 H44 F6 N2 Ni O10 Ru S4
• Calculated formula: C24 H44 F6 N2 Ni O10 Ru S4
• SMILES: [Ru]123456([S]7[Ni]89[S]1CC[N]9(CCC[N]8(CC7)C)C)(C#[O])[c]1([c]2([c]3([c]4([c]5([C]61C)C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O
• Title of publication: Model Study of CO Inhibition of [NiFe]hydrogenase
• Authors of publication: Takahiro Matsumoto; Ryota Kabe; Kyoshiro Nonaka; Tatsuya Ando; Ki-Seok Yoon; Hidetaka Nakai; Seiji Ogo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8902 - 8906
• a: 11.469 ± 0.004 Å
• b: 13.327 ± 0.005 Å
• c: 14.137 ± 0.004 Å
• α: 63.708 ± 0.01°
• β: 67.64 ± 0.01°
• γ: 84.03 ± 0.01°
• Cell volume: 1786.2 ± 1.1 ų
• Cell temperature: 113.2 K
• Ambient diffraction temperature: 113.2 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 significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No