Information card for entry 7208837

Structure parameters

• Formula: C30 H24 N2 O8 S12
• Calculated formula: C30 H24 N2 O8 S12
• SMILES: S1C(=C(SC1=C1SC(=C(S1)C(=O)O)C(=O)[O-])SC)SC.S1C(=C(SC1=C1SC(=C(SC)S1)SC)C(=O)[O-])C(=O)O.[nH+]1ccc(cc1)c1cc[nH+]cc1
• 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: 10.6334 ± 0.0007 Å
• b: 13.2801 ± 0.0009 Å
• c: 13.5988 ± 0.0008 Å
• α: 77.855 ± 0.008°
• β: 78.677 ± 0.008°
• γ: 79.177 ± 0.007°
• Cell volume: 1819.2 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No