Information card for entry 1501671

Structure parameters

• Formula: C14 H22 N6 O8 S6
• Calculated formula: C14 H22 N6 O8 S6
• SMILES: S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)NCC[NH3+])C(=O)NCC[NH3+].O=N(=O)[O-].O=N(=O)[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: 5.1965 ± 0.0003 Å
• b: 10.0137 ± 0.0006 Å
• c: 23.4643 ± 0.0016 Å
• α: 94.749 ± 0.005°
• β: 92.033 ± 0.004°
• γ: 101.423 ± 0.006°
• Cell volume: 1191.02 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No