Information card for entry 1543208

Structure parameters

• Formula: C39 H27 N
• Calculated formula: C39 H27 N
• SMILES: c1ccc(c2ccc(c3ccccc3)c(c2)C(=C\c2c(c3ccccc3)ccc(c2)c2ccccc2)\C#N)cc1
• Title of publication: Six-membered-ring photocyclization in phenyl-substituted p-phenylenevinylene derivatives: a potential factor of instability in conjugated polymers
• Authors of publication: Liu, Linlin; Gao, Hongcheng; Li, Yupeng; Hanif, Muddasir; Li, Chuan; Gao, Yu; Yang, Bing; Xie, Zengqi; Ma, Yuguang
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 3496
• a: 14.249 ± 0.005 Å
• b: 11.262 ± 0.005 Å
• c: 17.886 ± 0.006 Å
• α: 90°
• β: 104.314 ± 0.011°
• γ: 90°
• Cell volume: 2781.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.217
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No