Information card for entry 1557016

Structure parameters

• Chemical name: 1,4-diethynyl-2,5-bis(hexyloxy)benzene
• Formula: C22 H30 O2
• Calculated formula: C22 H30 O2
• SMILES: C#Cc1c(cc(C#C)c(c1)OCCCCCC)OCCCCCC
• Title of publication: Preparing two-dimensional crystalline conjugated polymer films by synergetic polymerization and self-assembly at air/water interface
• Authors of publication: Shu, Zhibin; Zhang, Qing; Zhang, Pan; Qin, Zhengsheng; Liu, Dan; Gao, Xiong; Guan, Bo; Qi, Haoyuan; Xiao, Mengqi; Wei, Zhongming; Dong, Huanli; Hu, Wenping
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1572 - 1579
• a: 9.223 ± 0.004 Å
• b: 6.718 ± 0.003 Å
• c: 15.694 ± 0.007 Å
• α: 90°
• β: 90.983 ± 0.007°
• γ: 90°
• Cell volume: 972.3 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0927
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No