Information card for entry 7101646

Structure parameters

• Formula: C36 H24 N2
• Calculated formula: C36 H24 N2
• SMILES: N#CC(=C\c1cc(c(cc1c1ccccc1)/C=C(c1ccccc1)\C#N)c1ccccc1)/c1ccccc1
• Title of publication: Tight intermolecular packing through supramolecular interactions in crystals of cyano substituted oligo(para-phenylene vinylene): a key factor for aggregation-induced emission.
• Authors of publication: Li, Yupeng; Li, Feng; Zhang, Houyu; Xie, Zengqi; Xie, Weijie; Xu, Hai; Li, Bao; Shen, Fangzhong; Ye, Ling; Hanif, Muddasir; Ma, Dongge; Ma, Yuguang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 3
• Pages of publication: 231 - 233
• a: 6.645 ± 0.0013 Å
• b: 27.561 ± 0.006 Å
• c: 7.6528 ± 0.0015 Å
• α: 90°
• β: 110.83 ± 0.03°
• γ: 90°
• Cell volume: 1309.9 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No