Information card for entry 7154041

Structure parameters

• Formula: C25 H21 N3 O2
• Calculated formula: C25 H21 N3 O2
• SMILES: c1cccc2c1n(c1c2cc(cc1)/C=C(C#N)/c1ccc(cc1)N(=O)=O)CCCC
• Title of publication: A large dipole moment to promote gelation for 4-nitrophenylacrylonitrile derivatives with gelation-induced emission enhancement properties.
• Authors of publication: Xue, Pengchong; Yao, Boqi; Zhang, Yuan; Chen, Peng; Li, Kechang; Liu, Baijun; Lu, Ran
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 7110 - 7118
• a: 15.7738 ± 0.0007 Å
• b: 7.7296 ± 0.0004 Å
• c: 17.0325 ± 0.0007 Å
• α: 90°
• β: 104.216 ± 0.005°
• γ: 90°
• Cell volume: 2013.1 ± 0.17 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: 0.0853
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153955
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No