Information card for entry 4025173

Structure parameters

• Formula: C8 H4 N2 S2
• Calculated formula: C8 H4 N2 S2
• SMILES: c1sc2cc3c(cc2n1)scn3
• Title of publication: Facile Synthesis of 2,6-Disubstituted Benzobisthiazoles: Functional Monomers for the Design of Organic Semiconductors
• Authors of publication: Jared F. Mike; Jeremy J. Inteman; Arkady Ellern; Malika Jeffries-EL
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 495 - 497
• a: 3.8605 ± 0.0015 Å
• b: 16.025 ± 0.006 Å
• c: 6.053 ± 0.002 Å
• α: 90°
• β: 92.31 ± 0.005°
• γ: 90°
• Cell volume: 374.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No