Information card for entry 7016144

Structure parameters

• Formula: C24 H38 N10 Ni2 O6 S4
• Calculated formula: C24 H38 N10 Ni2 O6 S4
• SMILES: C12=C(C(=O)N3CC[NH2][Ni]43N(C1=O)CC[NH2]4)SC(=C1SC3=C(C(=O)N4CC[NH2][Ni]54N(C3=O)CC[NH2]5)S1)S2.N(C=O)(C)C.N(C=O)(C)C
• 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: 8.3195 ± 0.0009 Å
• b: 13.0986 ± 0.0014 Å
• c: 15.951 ± 0.002 Å
• α: 90°
• β: 105.181 ± 0.003°
• γ: 90°
• Cell volume: 1677.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No