Information card for entry 7712289

Structure parameters

• Formula: C64 H62 B2 F8 Fe N2 Ni O2 P4 S2
• Calculated formula: C64 H62 B2 F8 Fe N2 Ni O2 P4 S2
• SMILES: [Fe]12([P](c3ccccc3)(c3ccccc3)C=C[P]1(c1ccccc1)c1ccccc1)([S]1[Ni]3([P](c4ccccc4)(c4ccccc4)CN(C[P]3(c3ccccc3)c3ccccc3)c3ccccc3)[S]2CCC1)([N]#CC)C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: Functionalized nickel(II)-iron(II) dithiolates as biomimetic models of [NiFe]-H2ases
• Authors of publication: Song, Li-Cheng; Wang, Yin-Peng; Dong, Yi-Xiong; Yang, Xi-Yue
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 17.668 ± 0.002 Å
• b: 14.6379 ± 0.0014 Å
• c: 24.622 ± 0.003 Å
• α: 90°
• β: 108.085 ± 0.003°
• γ: 90°
• Cell volume: 6053.2 ± 1.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No