Information card for entry 7712287

Structure parameters

• Formula: C65 H62 Cl4 F6 Fe N Ni O3 P5 S2
• Calculated formula: C65 H62 Cl4 F6 Fe N Ni O3 P5 S2
• SMILES: [Ni]12([S]3[Fe]4([S]1CCC3)([P](c1ccccc1)(c1ccccc1)C=C[P]4(c1ccccc1)c1ccccc1)(OC=O)C#[O])[P](c1ccccc1)(c1ccccc1)CN(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• 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: 14.269 ± 0.003 Å
• b: 19.249 ± 0.004 Å
• c: 23.961 ± 0.005 Å
• α: 90°
• β: 93.76 ± 0.03°
• γ: 90°
• Cell volume: 6567 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.1343
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No