Information card for entry 4106316

Structure parameters

• Formula: C19 H17 F6 N3 O6
• Calculated formula: C19 H17 F6 N3 O6
• Title of publication: Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization?
• Authors of publication: Shainaz M. Landge; Ekatarina Tkatchouk; Diego Benítez; Don Antoine Lanfranchi; Mourad Elhabiri; William A. Goddard; Ivan Aprahamian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9812 - 9823
• a: 7.0657 ± 0.0015 Å
• b: 10.783 ± 0.002 Å
• c: 14.797 ± 0.003 Å
• α: 98.277 ± 0.002°
• β: 98.104 ± 0.002°
• γ: 98.997 ± 0.002°
• Cell volume: 1086.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1077
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.3137
• Weighted residual factors for all reflections included in the refinement: 0.3445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.313
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No