Information card for entry 4120867

Structure parameters

• Common name: eiszh17
• Formula: C23 H29 Cl3 N4 Ni S3
• Calculated formula: C23 H29 Cl3 N4 Ni S3
• SMILES: [Ni]123(Sc4[n]1cc(Cl)cc4)(Sc1[n]2cc(Cl)cc1)Sc1[n]3cc(Cl)cc1.[N+](CC)(CC)(CC)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: 18.599 ± 0.003 Å
• b: 30.652 ± 0.004 Å
• c: 9.5561 ± 0.0013 Å
• α: 90°
• β: 97.942 ± 0.003°
• γ: 90°
• Cell volume: 5395.6 ± 1.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No