Information card for entry 7054515

Structure parameters

• Common name: o-MPCPA
• Chemical name: 2-cyano-3-(2-methoxyphenyl)-2-propenamide
• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: O=C(N)/C(=C/c1ccccc1OC)C#N
• Title of publication: Effect of stacking mode on the mechanofluorochromic properties of 3-aryl-2-cyano acrylamide derivatives
• Authors of publication: Song, Qingbao; Wang, Yongsheng; Hu, Chenchen; Zhang, Yujian; Sun, Jingwei; Wang, Kunyan; Zhang, Cheng
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 659
• a: 13.7381 ± 0.0009 Å
• b: 8.877 ± 0.0004 Å
• c: 17.564 ± 0.0009 Å
• α: 90°
• β: 103.368 ± 0.006°
• γ: 90°
• Cell volume: 2083.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No