Information card for entry 4086417

Structure parameters

• Formula: C44 H54 F6 Ni O2 P3 Ru S2
• Calculated formula: C44 H54 F6 Ni O2 P3 Ru S2
• SMILES: [Ru]12345([S]6[Ni]78([P](c9ccccc9)(CC[P]7(c7ccccc7)c7ccccc7)c7ccccc7)[S]1CC[O]8CC6)([c]1([c]3([c]2([c]5([c]41C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-].C(CCCC)C
• Title of publication: Thiolate-Bridged Nickel‒Iron and Nickel‒Ruthenium Complexes Relevant to the CO-Inhibited State of [NiFe]-Hydrogenase
• Authors of publication: Sun, Puhua; Yang, Dawei; Li, Ying; Zhang, Yahui; Su, Linan; Wang, Baomin; Qu, Jingping
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 751
• a: 16.7547 ± 0.0007 Å
• b: 16.804 ± 0.0007 Å
• c: 33.4582 ± 0.0014 Å
• α: 90°
• β: 93.988 ± 0.002°
• γ: 90°
• Cell volume: 9397.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No