Information card for entry 7203993

Structure parameters

• Chemical name: 5,6-bis(methylsulfanyl)[1,4]dithiino[2,3-b]quinoxaline
• Formula: C12 H10 N2 S4
• Calculated formula: C12 H10 N2 S4
• SMILES: c1c2nc3SC(=C(Sc3nc2ccc1)SC)SC
• Title of publication: Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives
• Authors of publication: Skabara, Peter J.; Berridge, Rory; Prescott, Karen; Goldenberg, Leonid M.; Ortí, Enrique; Viruela, Rafael; Pou-Amérigo, Rosendo; Batsanov, Andrei S.; Howard, Judith A. K.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2448
• a: 9.5292 ± 0.0019 Å
• b: 13.975 ± 0.003 Å
• c: 10.241 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1363.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No