Information card for entry 1501852

Structure parameters

• Formula: C18 H16 N4 O2
• Calculated formula: C18 H16 N4 O2
• SMILES: O(C(=O)C(=N\Nc1c2ncccc2ccc1)\c1ncccc1)CC
• Title of publication: Switching around two axles: controlling the configuration and conformation of a hydrazone-based switch.
• Authors of publication: Su, Xin; Aprahamian, Ivan
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 30 - 33
• a: 8.9091 ± 0.0006 Å
• b: 4.86 ± 0.0003 Å
• c: 17.9948 ± 0.0012 Å
• α: 90°
• β: 100.636 ± 0.001°
• γ: 90°
• Cell volume: 765.76 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No