Information card for entry 4133400

Structure parameters

• Chemical name: Mn(4-mercaptomethyl-2,2'-bipyridine)(CO)3Br
• Formula: C14 H10 Br Mn N2 O3 S
• Calculated formula: C14 H10 Br Mn N2 O3 S
• SMILES: Br[Mn]1([n]2c(c3[n]1cccc3)cc(SC)cc2)(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: 6.6811 ± 0.0015 Å
• b: 8.3367 ± 0.0018 Å
• c: 13.932 ± 0.003 Å
• α: 92.589 ± 0.007°
• β: 97.506 ± 0.007°
• γ: 93.047 ± 0.007°
• Cell volume: 767.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0647
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No