Information card for entry 1547669

Structure parameters

• Formula: C22 H43.73 B1.77 Cl4 F7.08 Fe2 N8 Ni2 O4.36 S4
• Calculated formula: C22 H43.7284 B1.77 Cl4 F7.08 Fe2 N8 Ni2 O4.3642 S4
• SMILES: [Ni]123[S]4[Fe]5([S]6[Ni]78[S]([Fe]([S]1CC[N]12CCC[N]3(CCC1)CC4)([OH2]5)(N=O)N=O)CC[N]17CCC[N]8(CCC1)CC6)(N=O)N=O.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: A Matrix of Heterobimetallic Complexes for Interrogation of Hydrogen Evolution Reaction Electrocatalysts
• Authors of publication: Ghosh, Pokhraj; Ding, Shengda; Chupik, Rachel B.; Quiroz, Manuel; Hsieh, Chung-Hung; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.6249 ± 0.0009 Å
• b: 14.1066 ± 0.0011 Å
• c: 14.2931 ± 0.0011 Å
• α: 99.86 ± 0.002°
• β: 104.52 ± 0.003°
• γ: 105.715 ± 0.002°
• Cell volume: 2111.1 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No