Information card for entry 4116406

Structure parameters

• Formula: C26 H32 I N O4 S3
• Calculated formula: C26 H32 I N O4 S3
• Title of publication: Synthesis, Structure, and Ion Selective Complexation of Trans and Cis Isomers of Photochromic Dithia-18-crown-6 Ethers
• Authors of publication: M. V. Alfimov; S. P. Gromov; Yu. V. Fedorov; O. A. Fedorova; A. I. Vedernikov; A. V. Churakov; L. G. Kuz'mina; J. A. K. Howard; S. Bossmann; A. Braun; M. Woerner; D. F. Sears; J. Saltiel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 4992 - 5000
• a: 9.711 ± 0.013 Å
• b: 12.304 ± 0.009 Å
• c: 13.715 ± 0.009 Å
• α: 64.01 ± 0.06°
• β: 85.28 ± 0.09°
• γ: 71.29 ± 0.09°
• Cell volume: 1392 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1986
• Weighted residual factors for significantly intense reflections: 0.1779
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No