Information card for entry 8000017

Structure parameters

• Formula: C10 H8 O2 S6
• Calculated formula: C10 H8 O2 S6
• SMILES: S1C(=C(SC1=C1SC(=C(S1)C=O)SC)C=O)SC
• Title of publication: Tetrathiafulvalene Derivatives Recognition of Copper with High Selectivity
• Authors of publication: Yanyan Fu; Hongxiang Li; Caiming Liu; Wenping Hu; Daoben Zhu
• Journal of publication: Chemistry Letters
• Year of publication: 2005
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1020
• a: 7.191 ± 0.0014 Å
• b: 12.953 ± 0.003 Å
• c: 15.284 ± 0.003 Å
• α: 90°
• β: 99.75 ± 0.03°
• γ: 90°
• Cell volume: 1403.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No