Information card for entry 7063137

Structure parameters

• Formula: C50 H48 Cl4 F2 N4 O2
• Calculated formula: C50 H48 Cl4 F2 N4 O2
• Title of publication: From byproducts to NLO-active dyes: catalyst-free transfer hydrogenation in the modular synthesis of merocyanines
• Authors of publication: Zou, Jie; PAN, Yi; Zhang, Di; Zhang, Jie; Chen, Weilong; Sun, Hongyan; LAU, Kai Chung; Luo, Jingdong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 9.9554 ± 0.0011 Å
• b: 15.264 ± 0.002 Å
• c: 15.9425 ± 0.0019 Å
• α: 76.061 ± 0.005°
• β: 83.579 ± 0.004°
• γ: 84.782 ± 0.005°
• Cell volume: 2331.4 ± 0.5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No