Information card for entry 4120870

Structure parameters

• Common name: eiszh12
• Formula: C28 H45 N7 Ni S3
• Calculated formula: C28 H45 N7 Ni S3
• SMILES: [Ni]123(Sc4[n]1cccn4)(Sc1[n]2cccn1)Sc1[n]3cccn1.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 10.9855 ± 0.0019 Å
• b: 12.676 ± 0.002 Å
• c: 12.714 ± 0.002 Å
• α: 81.971 ± 0.003°
• β: 67.021 ± 0.003°
• γ: 86.21 ± 0.003°
• Cell volume: 1613.9 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No