Information card for entry 1576389

Structure parameters

• Formula: C56 H58 N2 O6 S2
• Calculated formula: C56 H58 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: 13.7023 ± 0.0003 Å
• b: 12.7733 ± 0.0002 Å
• c: 14.5279 ± 0.0004 Å
• α: 90°
• β: 111.725 ± 0.003°
• γ: 90°
• Cell volume: 2362.12 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1014
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9793
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No