Information card for entry 2242483

Structure parameters

• Chemical name: 3,3-Diphenyl-2-[4-(pyren-1-yl)phenyl]acrylonitrile
• Formula: C37 H23 N
• Calculated formula: C37 H23 N
• SMILES: N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)c1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Synthesis, crystal structure and aggregation-induced emission of a new pyrene-based compound, 3,3-diphenyl-2-[4-(pyren-1-yl)phenyl]acrylonitrile
• Authors of publication: Miao, Bao-Xi; Tang, Xin-Xue; Zhang, Li-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 638 - 641
• a: 9.2277 ± 0.0002 Å
• b: 10.6445 ± 0.0003 Å
• c: 14.639 ± 0.002 Å
• α: 105.169 ± 0.002°
• β: 94.806 ± 0.002°
• γ: 113.255 ± 0.002°
• Cell volume: 1246.35 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes