Information card for entry 1501673

Structure parameters

• Formula: C16 H30 N4 O8 S8
• Calculated formula: C16 H30 N4 O8 S8
• SMILES: S(=O)(=O)([O-])[O-].S1C(SC(=C1C(=O)NCC[NH3+])C(=O)NCC[NH3+])=C1SC(=C(S1)SC)SC.S(C)(=O)C.O
• 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: 11.432 ± 0.009 Å
• b: 24.09 ± 0.03 Å
• c: 10.121 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787 ± 5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No