Information card for entry 1501672

Structure parameters

• Formula: C22 H32 N4 O15 S6
• Calculated formula: C22 H26 N4 O15 S6
• SMILES: [O-]C(=O)C(=O)O.[O-]C(=O)C(=O)O.OC(=O)C(=O)O.[NH3+]CCNC(=O)C1=C(SC(=C2SC(=C(S2)SC)SC)S1)C(=O)NCC[NH3+].CCO
• Title of publication: Diamino-diamido tetrathiafulvalene for the sensing of anions and cations: a view in electrochemistry and structure.
• Authors of publication: Shi, Zheng; Lu, Zhe-Jun; Zhu, Qin-Yu; Huo, Li-Bin; Han, Qiong-Hua; Bian, Guo-Qing; Dai, Jie
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 12
• Pages of publication: 3020 - 3026
• a: 8.261 ± 0.003 Å
• b: 43.783 ± 0.015 Å
• c: 9.625 ± 0.003 Å
• α: 90°
• β: 101.617 ± 0.005°
• γ: 90°
• Cell volume: 3410 ± 2 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: 0.113
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No