Information card for entry 4120868

Structure parameters

• Common name: eiszh13
• Formula: C30 H44 N6 Ni S3
• Calculated formula: C30 H44 N6 Ni S3
• SMILES: [Ni]123(Sc4[n]1c(ccc4)C)(Sc1[n]2c(ccc1)C)Sc1[n]3c(ccc1)C.[N+](CC)(CC)(CC)CC.N#CC.N#CC
• 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: 23.627 ± 0.003 Å
• b: 10.1407 ± 0.0013 Å
• c: 14.3387 ± 0.0018 Å
• α: 90°
• β: 108.013 ± 0.002°
• γ: 90°
• Cell volume: 3267.1 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No