Information card for entry 4130754

Structure parameters

• Formula: C17 H25 B Cl2 F4 Fe N2 Ni O2 S2
• Calculated formula: C17 H25 B Cl2 F4 Fe N2 Ni O2 S2
• Title of publication: Hemilabile Bridging Thiolates as Proton Shuttles in Bioinspired H₂ Production Electrocatalysts.
• Authors of publication: Ding, Shengda; Ghosh, Pokhraj; Lunsford, Allen M.; Wang, Ning; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12920 - 12927
• a: 8.3624 ± 0.0005 Å
• b: 20.4468 ± 0.0011 Å
• c: 14.1835 ± 0.0008 Å
• α: 90°
• β: 94.472 ± 0.004°
• γ: 90°
• Cell volume: 2417.8 ± 0.2 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 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: 0.1127
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No