Information card for entry 7220120

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: C(=C(\C#N)C(=O)OC)\c1ccc(N(C)C)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: 7.3225 ± 0.0014 Å
• b: 7.4824 ± 0.0014 Å
• c: 11.5556 ± 0.0016 Å
• α: 100.83 ± 0.013°
• β: 104.334 ± 0.014°
• γ: 96.663 ± 0.015°
• Cell volume: 593.64 ± 0.19 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: 0.0791
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No