Information card for entry 4087136

Structure parameters

• Formula: C37 H32 B Cl2 D F4 Fe Ni O3 P2 S2
• Calculated formula: C37 H32 B Cl2 D F4 Fe Ni O3 P2 S2
• Title of publication: Dithiolato- and Diselenolato-Bridged Nickel‒Iron Biomimetics for the Active Site of [NiFe]Hydrogenases
• Authors of publication: Song, Li-Cheng; Lu, Yu; Zhu, Liang; Li, Qian-Li
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 750
• a: 15.1372 ± 0.0003 Å
• b: 10.1875 ± 0.0002 Å
• c: 24.8639 ± 0.0006 Å
• α: 90°
• β: 90.59 ± 0.002°
• γ: 90°
• Cell volume: 3834.06 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 11
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No