Information card for entry 7154202

Structure parameters

• Formula: C14 H6 N2 S5
• Calculated formula: C14 H6 N2 S5
• SMILES: C1=CSC(=C2SC(=CS2)C#Cc2cccc3c2nsn3)S1
• Title of publication: Modulation of the charge transfer and photophysical properties in non-fused tetrathiafulvalene-benzothiadiazole derivatives.
• Authors of publication: Pop, Flavia; Seifert, Sabine; Hankache, Jihane; Ding, Jie; Hauser, Andreas; Avarvari, Narcis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1040 - 1047
• a: 15.3554 ± 0.0006 Å
• b: 5.1394 ± 0.0003 Å
• c: 19.8167 ± 0.0011 Å
• α: 90 ± 0.005°
• β: 110.249 ± 0.003°
• γ: 90 ± 0.004°
• Cell volume: 1467.23 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0844
• 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