Information card for entry 4344424

Structure parameters

• Chemical name: Bis(cyano-κC)[5-methyl-2-(pyridin-2-yl-κN)thien-3-yl-κC^3^]gold(iii)
• Formula: C12 H8 Au N3 S
• Calculated formula: C12 H8 Au N3 S
• SMILES: [Au]1(c2c(c3cccc[n]13)sc(c2)C)(C#N)C#N
• Title of publication: Monocyclometalated Gold(III) Complexes Bearing π-Accepting Cyanide Ligands: Syntheses, Structural, Photophysical, and Electrochemical Investigations.
• Authors of publication: Szentkuti, Alexander; Garg, Jai Anand; Blacque, Olivier; Venkatesan, Koushik
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10748 - 10760
• a: 4.9042 ± 0.0001 Å
• b: 25.6433 ± 0.0004 Å
• c: 9.6077 ± 0.0002 Å
• α: 90°
• β: 101.199 ± 0.002°
• γ: 90°
• Cell volume: 1185.26 ± 0.04 ų
• Cell temperature: 183.1 K
• Ambient diffraction temperature: 183.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No