Information card for entry 4087137

Structure parameters

• Formula: C37 H32 B Cl2 D F4 Fe Ni O3 P2 Se2
• Calculated formula: C37 H32 B Cl2 D F4 Fe Ni O3 P2 Se2
• SMILES: [Se]12[Ni]345([Se]([Fe]13(C#[O])(C#[O])(C#[O])[2H]5)CCC2)[P](c1ccccc1)(c1ccccc1)c1ccccc1[P]4(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].ClCCl
• 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: 15.072 ± 0.005 Å
• b: 10.353 ± 0.003 Å
• c: 25.09 ± 0.006 Å
• α: 90°
• β: 91.039 ± 0.008°
• γ: 90°
• Cell volume: 3914 ± 2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 11
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No