Information card for entry 1576390

Structure parameters

• Formula: C42 H42 N2 O6 S2
• Calculated formula: C42 H42 N2 O6 S2
• Title of publication: Dual Conformational Emission and Vibrational Coherence in Sulfone-Embedded Narrowband Emitter
• Authors of publication: Jiang, Simin; He, Yanmei; Yang, Guo-Xi; Pullerits, Tönu; Su, Shi-Jian
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 13.1214 ± 0.0003 Å
• b: 22.4946 ± 0.0007 Å
• c: 15.8218 ± 0.0004 Å
• α: 90°
• β: 98.29 ± 0.002°
• γ: 90°
• Cell volume: 4621.2 ± 0.2 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No