Information card for entry 1554222

Structure parameters

• Formula: C34 H42 F2 N8 O8
• Calculated formula: C34 H42 F2 N8 O8
• 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: 9.0537 ± 0.0002 Å
• b: 17.8869 ± 0.0004 Å
• c: 22.6505 ± 0.0004 Å
• α: 90°
• β: 92.648 ± 0.002°
• γ: 90°
• Cell volume: 3664.16 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.093
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No