Information card for entry 7043634

Structure parameters

• Formula: C58 H55 B Br F4 Fe N Ni O3 P4 S2
• Calculated formula: C58 H55 B Br F4 Fe N Ni O3 P4 S2
• Title of publication: Dithiolato- and halogenido-bridged nickel-iron complexes related to the active site of [NiFe]-H2ases: preparation, structures, and electrocatalytic H2 production
• Authors of publication: Song, Li-Cheng; Han, Xiao-Feng; Chen, Wei; Li, Jia-Peng; Wang, Xu-Yong
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 43.117 ± 0.004 Å
• b: 13.4841 ± 0.0015 Å
• c: 27.176 ± 0.003 Å
• α: 90°
• β: 119.734 ± 0.008°
• γ: 90°
• Cell volume: 13720 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 11
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No