Information card for entry 4106315

Structure parameters

• Formula: C15 H15 N3 O2
• Calculated formula: C15 H15 N3 O2
• SMILES: O(C(=O)/C(=N/Nc1ccccc1)c1ncccc1)CC
• 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: 5.2162 ± 0.0002 Å
• b: 15.3273 ± 0.0004 Å
• c: 16.7226 ± 0.0005 Å
• α: 87.309 ± 0.002°
• β: 89.473 ± 0.002°
• γ: 85.92 ± 0.002°
• Cell volume: 1332.09 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No