Information card for entry 4337845

Structure parameters

• Formula: C44 H40 Li4 N4 O22 S8
• Calculated formula: C44 H40 Li4 N4 O22 S8
• SMILES: [Li]1(OC(=O)C2=C(SC(S2)=C2SC3=C(S2)C(=O)O[Li]2(OC3=[O][Li]3(OC(=O)C4=C(SC(S4)=C4SC5=C(S4)C(=O)O[Li](OC5=O)([OH2])[OH2])C(O3)=[O]2)[OH2])[OH2])C(O1)=O)([OH2])[OH2].[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• Title of publication: A New Type of Charge-Transfer Salts Based on Tetrathiafulvalene-Tetracarboxylate Coordination Polymers and Methyl Viologen.
• Authors of publication: Huang, Yu-De; Huo, Peng; Shao, Ming-Yan; Yin, Jing-Xue; Shen, Wei-Chun; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3480
• a: 7.497 ± 0.003 Å
• b: 12.972 ± 0.005 Å
• c: 14.009 ± 0.006 Å
• α: 113.442 ± 0.006°
• β: 93.191 ± 0.007°
• γ: 93.698 ± 0.007°
• Cell volume: 1242.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No