Information card for entry 7157146

Structure parameters

• Formula: C26 H32 N O3.5 S3
• Calculated formula: C26 H32 N O3.5 S3
• Title of publication: Synthesis and Photochromism of Some Mono and Bis(Thienyl) Substituted Oxathiine 2,2-dioxides
• Authors of publication: Heron, Bernard Mark; Aiken, Stuart; Gabbutt, Christopher; Rice, Craig; Zonidis, Dimitrios
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 9.869 ± 0.005 Å
• b: 11.897 ± 0.005 Å
• c: 13.181 ± 0.005 Å
• α: 113.322 ± 0.017°
• β: 109.14 ± 0.02°
• γ: 90.79 ± 0.02°
• Cell volume: 1324.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No