Information card for entry 7016143

Structure parameters

• Formula: C18 H48 N8 O20 S6
• Calculated formula: C18 H32 N8 O20 S6
• SMILES: C(C[NH3+])NC(=O)C1=C(C(=O)NCC[NH3+])SC(S1)=C1SC(=C(C(=O)NCC[NH3+])S1)C(=O)NCC[NH3+].O=S(=O)([O-])[O-].O.O.O.O.[O-]S(=O)(=O)[O-].O.O.O.O
• Title of publication: Bis(diamino-diamido)-tetrathiafulvalene, a redox active sensor for proton, anions, and cations.
• Authors of publication: Shi, Zheng; Han, Qiong-Hua; Li, Xin-Yu; Shao, Ming-Yan; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 28
• Pages of publication: 7340 - 7347
• a: 6.991 ± 0.008 Å
• b: 9.925 ± 0.014 Å
• c: 15.346 ± 0.019 Å
• α: 105.01 ± 0.04°
• β: 90.24 ± 0.03°
• γ: 107.12 ± 0.03°
• Cell volume: 979 ± 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: 0.2747
• Residual factor for significantly intense reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No