Information card for entry 7216938

Structure parameters

• Formula: C40 H44 O10 S4
• Calculated formula: C40 H44 O10 S4
• SMILES: S1c2c3OCCOCCOCCOCCOc4c5Sc6c(OCCOCCOCCOCCOc7c(Sc4ccc5)cccc7Sc3ccc2)c1ccc6
• Title of publication: Experimental and theoretical study of the first thiacalixcrowns and their alkali metal ion complexes
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 1920
• a: 15.6139 ± 0.0006 Å
• b: 16.7784 ± 0.0008 Å
• c: 29.5847 ± 0.0011 Å
• α: 90°
• β: 91.689 ± 0.002°
• γ: 90°
• Cell volume: 7747.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No