Information card for entry 7718469

Structure parameters

• Chemical name: [1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-b]pyrazin-2-one
• Formula: C7 H2 N2 O S4
• Calculated formula: C7 H2 N2 O S4
• Title of publication: Gold bis(dithiolene) radical with fused pyrazine and dithiine rings on dithiolene ligand turns metallic under pressure.
• Authors of publication: Kharraz, Haia; Alemany, Pere; Canadell, Enric; Roisnel, Thierry; Cui, Hengbo; Kim, Kee Hoon; Fourmigué, Marc; Lorcy, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 7240 - 7251
• a: 12.5503 ± 0.001 Å
• b: 3.8827 ± 0.0003 Å
• c: 19.3569 ± 0.0017 Å
• α: 90°
• β: 101.122 ± 0.003°
• γ: 90°
• Cell volume: 925.53 ± 0.13 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: 0.0221
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No