Information card for entry 4120872

Structure parameters

• Common name: eiszh26
• Formula: C20 H16 N4 Ni S2
• Calculated formula: C20 H16 N4 Ni S2
• SMILES: [Ni]123(Sc4[n]1cccc4)(Sc1[n]2cccc1)[n]1ccccc1c1[n]3cccc1
• Title of publication: Nickel Pyridinethiolate Complexes as Catalysts for the Light-Driven Production of Hydrogen from Aqueous Solutions in Noble-Metal-Free Systems
• Authors of publication: Zhiji Han; Luxi Shen; William W. Brennessel; Patrick L. Holland; Richard Eisenberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14659 - 14669
• a: 7.221 ± 0.0014 Å
• b: 15.822 ± 0.003 Å
• c: 16.582 ± 0.003 Å
• α: 90°
• β: 98.718 ± 0.004°
• γ: 90°
• Cell volume: 1872.6 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes