Information card for entry 7216939

Structure parameters

• Formula: C44 H52 O12 S4
• Calculated formula: C44 H52 O12 S4
• SMILES: S1c2c3OCCOCCOCCOCCOCCOc4c5Sc6c(OCCOCCOCCOCCOCCOc7c(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: 14.798 ± 0.002 Å
• b: 14.798 ± 0.002 Å
• c: 40.113 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8784 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.2036
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No