Information card for entry 7052284

Structure parameters

• Formula: C22 H20 N6 Na2 O6 S6
• Calculated formula: C22 H20 N6 Na2 O6 S6
• SMILES: S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)[O-])C(=O)[O-].[Na+].[Na+].O.O.n1n[nH]c2c1cccc2.[nH]1nnc2c1cccc2
• Title of publication: A supramolecular system of tetrathiafulvalene, assembled by hydrogen bonding, ionic coordination bonding and topological cooperation
• Authors of publication: Zhu, Qin-Yu; Lin, Hai-Hong; Dai, Jie; Bian, Guo-Qing; Zhang, Yong; Lu, Wen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 1140
• a: 10.3953 ± 0.0019 Å
• b: 6.5823 ± 0.0012 Å
• c: 43.283 ± 0.008 Å
• α: 90°
• β: 93.228 ± 0.005°
• γ: 90°
• Cell volume: 2956.9 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No