Information card for entry 7712288

Structure parameters

• Formula: C57 H53 B Cl2 F4 Fe Ni O P4 S2
• Calculated formula: C57 H53 B Cl2 F4 Fe Ni O P4 S2
• 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: 13.3008 ± 0.0002 Å
• b: 18.4257 ± 0.0003 Å
• c: 22.9287 ± 0.0003 Å
• α: 90°
• β: 94.6406 ± 0.0014°
• γ: 90°
• Cell volume: 5600.87 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No