Information card for entry 4001251

Structure parameters

• Formula: C60 H42 N4
• Calculated formula: C60 H42 N4
• SMILES: N#C/C(=C\c1cc(c2ccccc2)c(cc1c1ccccc1)/C=C(/c1ccc(cc1)N(c1ccccc1)c1ccccc1)\C#N)/c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Supramolecular Network Conducting the Formation of Uniaxially Oriented Molecular Crystal of Cyano Substituted Oligo(p-phenylene vinylene) and Its Amplified Spontaneous Emission (ASE) Behavior
• Authors of publication: Li, Yupeng; Shen, Fangzhong; Wang, Huan; He, Feng; Xie, Zengqi; Zhang, Houyu; Wang, Zhiming; Liu, Linlin; Li, Feng; Hanif, Muddasir; Ye, Ling; Ma, Yuguang
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 23
• Pages of publication: 7312
• a: 6.6429 ± 0.0013 Å
• b: 10.541 ± 0.002 Å
• c: 16.573 ± 0.003 Å
• α: 83.88 ± 0.03°
• β: 86.2 ± 0.03°
• γ: 84.05 ± 0.03°
• Cell volume: 1145.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.139
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No