Information card for entry 7203992

Structure parameters

• Chemical name: thieno[3',4'-d:5,6][1,4]dithiino[2,3-b]quinoxaline tetracyanoquinodimethane
• Formula: C24 H10 N6 S3
• Calculated formula: C24 H10 N6 S3
• SMILES: s1cc2Sc3nc4ccccc4nc3Sc2c1.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• 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: 8.059 ± 0.001 Å
• b: 12.144 ± 0.001 Å
• c: 22.257 ± 0.002 Å
• α: 76.95 ± 0.01°
• β: 85.24 ± 0.01°
• γ: 79.67 ± 0.01°
• Cell volume: 2085.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.106
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No