Information card for entry 1554221

Structure parameters

• Formula: C22 H12 F12 N4
• Calculated formula: C22 H12 F12 N4
• Title of publication: Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism
• Authors of publication: Pascal, Simon; Lavaud, Lucien; Azarias, Cloé; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1618
• a: 15.8769 ± 0.0002 Å
• b: 17.4704 ± 0.0002 Å
• c: 16.902 ± 0.0002 Å
• α: 90°
• β: 101.409 ± 0.001°
• γ: 90°
• Cell volume: 4595.57 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No