Information card for entry 2005176

Structure parameters

• Formula: C42 H42 O5 S2
• Calculated formula: C42 H42 O5 S2
• SMILES: S1Cc2ccc(cc2)OCc2ccc(cc2)c2cccc(c2)c2ccc(COc3ccc(CSCc4c(C1)cccc4)cc3)cc2.O.O.O
• Title of publication: A New Cyclophane
• Authors of publication: Kabaleeswaran, V.; Rajan, S. S.; Kannan, A.; Rajakumar, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1729 - 1731
• a: 11.721 ± 0.003 Å
• b: 15.778 ± 0.002 Å
• c: 20.879 ± 0.004 Å
• α: 90 ± 0.02°
• β: 90 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 3861.2 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for all reflections: 1.11
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No