Information card for entry 4133402

Structure parameters

• Formula: C10 H8 N2 S
• Calculated formula: C10 H8 N2 S
• SMILES: S=C1C=C(NC=C1)c1ncccc1
• Title of publication: CO₂ Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields.
• Authors of publication: Clark, Melissa L.; Ge, Aimin; Videla, Pablo E.; Rudshteyn, Benjamin; Miller, Christopher J.; Song, Jia; Batista, Victor S.; Lian, Tianquan; Kubiak, Clifford P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 50
• Pages of publication: 17643 - 17655
• a: 7.0306 ± 0.0005 Å
• b: 10.251 ± 0.0007 Å
• c: 12.9104 ± 0.001 Å
• α: 90°
• β: 101.624 ± 0.004°
• γ: 90°
• Cell volume: 911.38 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No