Information card for entry 4130756

Structure parameters

• Formula: C15 H23 B F4 Fe N2 Ni O S2
• Calculated formula: C15 H23 B F4 Fe N2 Ni O S2
• SMILES: [Ni]123[S]4[Fe]5678([S]1CC[N]13CC[N]2(CC4)CCC1)(C#[O])[cH]1[cH]5[cH]6[cH]7[cH]81.[B](F)(F)(F)[F-]
• 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: 25.518 ± 0.009 Å
• b: 7.333 ± 0.003 Å
• c: 22.821 ± 0.008 Å
• α: 90°
• β: 116.382 ± 0.004°
• γ: 90°
• Cell volume: 3826 ± 2 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 9
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No