Information card for entry 7224916

Structure parameters

• Formula: C21 H17 Fe N O S5
• Calculated formula: C21 H17 Fe N O S5
• Title of publication: Reactions of dinuclear Ni2 complexes [Ni(RNPyS4)]2 (RNPyS4 = 2,6-bis(2-mercaptophenylthiomethyl-4-R-pyridine) with Fe(CO)3(BDA) (BDA = benzylidene acetone) leading to heterodinuclear NiFe and mononuclear Fe complexes related to the active sites of [NiFe]- and [Fe]-hydrogenases
• Authors of publication: Song, Li-Cheng; Lu, Yu; Meng, Cao; Yang, Xi-Yue
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 18.56 ± 0.002 Å
• b: 11.0529 ± 0.0014 Å
• c: 20.512 ± 0.002 Å
• α: 90°
• β: 92.173 ± 0.003°
• γ: 90°
• Cell volume: 4204.8 ± 0.8 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No