Information card for entry 1576316

Structure parameters

• Chemical name: JG-10c 200K / 2a 200K
• Formula: C49 H37 F12 N O2
• Calculated formula: C49 H37 F12 N O2
• Title of publication: Controlling optoelectronic properties and aggregation of planar dipoles through symmetry-preserving modifications
• Authors of publication: García-Calvo, José; Modino-Montes, María; Romero-Muñiz, Ignacio; Torres, Tomás
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 8.0976 ± 0.0003 Å
• b: 36.4931 ± 0.0014 Å
• c: 28.4083 ± 0.0008 Å
• α: 90°
• β: 94.97 ± 0.003°
• γ: 90°
• Cell volume: 8363.3 ± 0.5 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 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: 0.1663
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No