Information card for entry 1543896

Structure parameters

• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: O=C(/C(=C/c1ccc(OC)cc1)C#N)N
• Title of publication: Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.
• Authors of publication: Gupta, Vinod Kumar; Singh, Ram Adhar
• Journal of publication: Faraday discussions
• Year of publication: 2017
• Journal volume: 196
• Pages of publication: 131 - 142
• a: 3.9225 ± 0.0003 Å
• b: 10.7762 ± 0.0009 Å
• c: 23.142 ± 0.002 Å
• α: 90°
• β: 93.453 ± 0.007°
• γ: 90°
• Cell volume: 976.43 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No