Information card for entry 4131007

Structure parameters

• Formula: C14 H24 Mo N2 O3 S4
• Calculated formula: C14 H24 Mo N2 O3 S4
• SMILES: [Mo]123(SS1)(SS2)(=O)OC(=O)c1[n]3cccc1.[N+](CC)(CC)(CC)CC
• Title of publication: [MoO(S₂)₂L]^1- (L = picolinate or pyrimidine-2-carboxylate) Complexes as MoS_x-Inspired Electrocatalysts for Hydrogen Production in Aqueous Solution.
• Authors of publication: Garrett, Benjamin R.; Click, Kevin A.; Durr, Christopher B.; Hadad, Christopher M.; Wu, Yiying
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13726 - 13731
• a: 12.6807 ± 0.001 Å
• b: 12.2202 ± 0.001 Å
• c: 13.4341 ± 0.001 Å
• α: 90°
• β: 109.872 ± 0.002°
• γ: 90°
• Cell volume: 1957.8 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No