Information card for entry 7135330

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: 13.5461 ± 0.0003 Å
• b: 3.8602 ± 0.0001 Å
• c: 46.3601 ± 0.0009 Å
• α: 90°
• β: 95.505 ± 0.002°
• γ: 90°
• Cell volume: 2413.02 ± 0.09 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No