Information card for entry 4087135

Structure parameters

• Formula: C37 H32 B Cl3 F4 Fe Ni O3 P2 Se2
• Calculated formula: C37 H32 B Cl3 F4 Fe Ni O3 P2 Se2
• SMILES: [Se]12[Ni]34([Se]([Fe]1(C#[O])(C#[O])(C#[O])[H]4)CCC2)[P](c1ccccc1)(c1ccccc1)c1ccccc1[P]3(c1ccccc1)c1ccccc1.ClC(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Dithiolato- and Diselenolato-Bridged Nickel‒Iron Biomimetics for the Active Site of [NiFe]Hydrogenases
• Authors of publication: Song, Li-Cheng; Lu, Yu; Zhu, Liang; Li, Qian-Li
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 750
• a: 29.86 ± 0.006 Å
• b: 10.717 ± 0.002 Å
• c: 26.157 ± 0.005 Å
• α: 90°
• β: 90.29 ± 0.03°
• γ: 90°
• Cell volume: 8370 ± 3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No