Information card for entry 7203991

Structure parameters

• Chemical name: thieno[3',4'-d:5,6][1,4]dithiino[2,3-b]quinoxaline
• Formula: C12 H6 N2 S3
• Calculated formula: C12 H6 N2 S3
• SMILES: s1cc2Sc3nc4ccccc4nc3Sc2c1
• 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: 6.876 ± 0.002 Å
• b: 9.361 ± 0.003 Å
• c: 9.508 ± 0.003 Å
• α: 101.96 ± 0.01°
• β: 95.96 ± 0.01°
• γ: 104.09 ± 0.01°
• Cell volume: 573 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.0764
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No