Information card for entry 4512856

Structure parameters

• Common name: eisad02
• Formula: C12 H10 N2 Ni S2
• Calculated formula: C12 H10 N2 Ni S2
• SMILES: c12ccccc2S[Ni]2(N1)Nc1c(cccc1)S2
• Title of publication: Nickel Complexes for Robust Light-Driven and Electrocatalytic Hydrogen Production from Water
• Authors of publication: Das, Amit; Han, Zhiji; Brennessel, William W.; Holland, Patrick L.; Eisenberg, Richard
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1397
• a: 12.301 ± 0.005 Å
• b: 5.883 ± 0.002 Å
• c: 8.098 ± 0.003 Å
• α: 90°
• β: 95.547 ± 0.008°
• γ: 90°
• Cell volume: 583.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No