Information card for entry 1571957

Structure parameters

• Common name: (Bu4N)[Au(bdt)(Et-thiazdt)]
• Chemical name: Tetrabutylammonium,(benzene-1,2-dithiolate)(N-Ethyl-thiazoline-2-one-4,5-dithiolate)aurate
• Formula: C27 H45 Au N2 S6
• Calculated formula: C27 H45 Au N2 S6
• SMILES: [Au]12(Sc3c(S1)cccc3)SC1=C(S2)SC(=S)N1CC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Mixed-ligand, radical, gold bis(dithiolene) complexes: from single-component conductors to controllable NIR-II absorbers.
• Authors of publication: Kharraz, Haia; Alemany, Pere; Canadell, Enric; Le Gal, Yann; Roisnel, Thierry; Cui, Hengbo; Kim, Kee Hoon; Fourmigué, Marc; Lorcy, Dominique
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11604 - 11616
• a: 9.5242 ± 0.0011 Å
• b: 22.193 ± 0.003 Å
• c: 16.2006 ± 0.0017 Å
• α: 90°
• β: 105.821 ± 0.004°
• γ: 90°
• Cell volume: 3294.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No