Information card for entry 4086415

Structure parameters

• Formula: C41 H47 F6 Fe Ni O2 P3 S2
• Calculated formula: C41 H47 F6 Fe Ni O2 P3 S2
• SMILES: [Ni]123([S]4[Fe]5678([S]1CC[O]3CC4)(C#[O])[c]1([c]5([c]7([c]8([c]61C)C)C)C)C)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 16.6651 ± 0.0016 Å
• b: 16.7535 ± 0.0016 Å
• c: 33.545 ± 0.003 Å
• α: 90°
• β: 94.544 ± 0.003°
• γ: 90°
• Cell volume: 9336.3 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No