Information card for entry 7233889

Structure parameters

• Formula: C12 H4 N4 S3
• Calculated formula: C12 H4 N4 S3
• SMILES: s1nc2nc3c4ccsc4c4sccc4c3nc2n1
• Title of publication: The effect of thiadiazole out-backbone displacement in indacenodithiophene semiconductor polymers
• Authors of publication: Miquel Planells; Mark Nikolka; Michael Hurhangee; Pabitra S. Tuladhar; Andrew J. P. White; James R. Durrant; Henning Sirringhaus; Iain McCulloch
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 8789 - 8795
• a: 7.22656 ± 0.00017 Å
• b: 18.9016 ± 0.0004 Å
• c: 8.35979 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1141.89 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No