Information card for entry 7208835

Structure parameters

• Formula: C15 H13 N O4 S6
• Calculated formula: C15 H13 N O4 S6
• SMILES: S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)O)C(=O)[O-].c1cccc[nH+]1
• Title of publication: A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.
• Authors of publication: Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 16229 - 16235
• a: 8.6319 ± 0.0008 Å
• b: 10.0114 ± 0.0009 Å
• c: 22.265 ± 0.002 Å
• α: 90°
• β: 96.953 ± 0.002°
• γ: 90°
• Cell volume: 1909.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No