Information card for entry 7220119

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: N(C)(C)c1ccc(/C=C(/C(=O)OCC)C#N)cc1
• Title of publication: An investigation on single crystal growth, structural, thermal and optical properties of a series of organic D‒π‒A push-pull materials
• Authors of publication: Gupta, Vinod Kumar; Singh, Ram Adhar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.6022 ± 0.0017 Å
• b: 8.3944 ± 0.0018 Å
• c: 11.562 ± 0.002 Å
• α: 106.836 ± 0.018°
• β: 102.222 ± 0.017°
• γ: 102.304 ± 0.019°
• Cell volume: 659.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No