Information card for entry 7135331

Structure parameters

• Formula: C15 H8 O2 S2
• Calculated formula: C15 H8 O2 S2
• Title of publication: A Folded Mechanochromic Organic Fluorophore Based on Thianthrene-Fused Coumarin
• Authors of publication: Ueda, Masafumi; Uehara, Asuka; Usui, Kazuteru; Hasegawa, Masashi
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 6.8001 ± 0.0002 Å
• b: 14.5918 ± 0.0005 Å
• c: 12.0415 ± 0.0004 Å
• α: 90°
• β: 94.287 ± 0.003°
• γ: 90°
• Cell volume: 1191.48 ± 0.07 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No