Information card for entry 1576315

Structure parameters

• Chemical name: 14bc-mmm 250K / 4a
• Formula: C65 H53 F12 N O6
• Calculated formula: C65 H53 F12 N O6
• 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: 8.6217 ± 0.0002 Å
• b: 18.03 ± 0.0004 Å
• c: 18.8439 ± 0.0003 Å
• α: 106.197 ± 0.002°
• β: 92.734 ± 0.002°
• γ: 96.796 ± 0.002°
• Cell volume: 2783.21 ± 0.11 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No