Information card for entry 4133401

Structure parameters

• Chemical name: Re(4-methylthio-2,2'-bipyridine)(CO)3Cl
• Formula: C14 H10 Cl N2 O3 Re S
• Calculated formula: C14 H10 Cl N2 O3 Re S
• SMILES: [Re]1(Cl)([n]2ccccc2c2[n]1ccc(c2)SC)(C#[O])(C#[O])C#[O]
• 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: 10.5295 ± 0.0006 Å
• b: 12.7123 ± 0.0008 Å
• c: 11.9526 ± 0.0008 Å
• α: 90°
• β: 98.859 ± 0.002°
• γ: 90°
• Cell volume: 1580.82 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No