Information card for entry 4337846

Structure parameters

• Formula: C22 H38 N2 Na2 O20 S4
• Calculated formula: C22 H22 N2 Na2 O20 S4
• SMILES: C1(=C(C(=O)[O])[S]=C(S1)C1=[S]C(=C(C(=O)[O])S1)C(=O)[O])C(=O)[O].c1cc(cc[n+]1C)c1cc[n+](cc1)C.O.O.O.O.O.[Na+].O.O.O.O.O.O.[Na+].O
• 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: 14.95 ± 0.008 Å
• b: 6.961 ± 0.004 Å
• c: 17.373 ± 0.01 Å
• α: 90°
• β: 97.937 ± 0.012°
• γ: 90°
• Cell volume: 1790.6 ± 1.7 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: 0.1215
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No