Information card for entry 7053771

Structure parameters

• Formula: C22 H22 O5 S4
• Calculated formula: C22 H22 O5 S4
• SMILES: S1C=CS/C1=C1\SC(=CS1)C#Cc1cc2OCCOCCOCCOCCOc2cc1
• Title of publication: Tetrathiafulvalene derivatives bearing a crown ether with intramolecular charge transfer properties: synthesis and cation binding studies
• Authors of publication: Zhao, Yao-Peng; Wang, Xiao-Jun; Wang, Jing-Jing; Si, Gang; Liu, Yan; Tung, Chen-Ho; Wu, Li-Zhu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 813
• a: 19.12 ± 0.004 Å
• b: 8.8777 ± 0.0016 Å
• c: 28.301 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4803.9 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No