Information card for entry 7712286

Structure parameters

• Formula: C129 H120 Cl6 F24 Fe2 N2 Ni2 O4 P12 S4
• Calculated formula: C129 H120 Cl6 F24 Fe2 N2 Ni2 O4 P12 S4
• 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: 22.641 ± 0.005 Å
• b: 22.52 ± 0.005 Å
• c: 27.283 ± 0.006 Å
• α: 90°
• β: 96.98 ± 0.03°
• γ: 90°
• Cell volume: 13808 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No