Information card for entry 1542291

Structure parameters

• Formula: C16 H8 Cl3 N4 O3 Re
• Calculated formula: C16 H8 Cl3 N4 O3 Re
• SMILES: [Re]1(Cl)([n]2ccc(C#N)cc2c2[n]1ccc(C#N)c2)(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Orientation of Cyano-Substituted Bipyridine Re(I)fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces
• Authors of publication: Clark, Melissa L.; Rudshteyn, Benjamin; Ge, Aimin; Chabolla, Steven A.; Machan, Charles W.; Psciuk, Brian T.; Song, Jia; Canzi, Gabriele; Lian, Tianquan; Batista, Victor S.; Kubiak, Clifford P.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 3
• Pages of publication: 1657
• a: 8.3755 ± 0.001 Å
• b: 11.7615 ± 0.0014 Å
• c: 19.164 ± 0.002 Å
• α: 90°
• β: 100.728 ± 0.005°
• γ: 90°
• Cell volume: 1854.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0279
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0383
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No