Information card for entry 7228552

Structure parameters

• Formula: C20 H8 F3 I3 N2
• Calculated formula: C20 H8 F3 I3 N2
• SMILES: n1ccc(cc1)C#CC#Cc1ccncc1.Ic1c(F)c(I)c(F)c(I)c1F
• Title of publication: Halogen bond cocrystal polymorphs of the 1,4‒di(4’‒pyridyl)‒1,3‒diacetylene
• Authors of publication: Zhang, Pan; Bolla, Geetha; Qiu, Gege; Shu, Zhibin; Yan, Qingqing; Li, Qingyuan; Ding, Shang; Ni, Zhenjie; Zhu, Weigang; dong, huanli; Zhen, Yonggang; Hu, Wenping
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 10.309 ± 0.002 Å
• b: 8.9709 ± 0.0018 Å
• c: 22.251 ± 0.005 Å
• α: 90°
• β: 97.88 ± 0.03°
• γ: 90°
• Cell volume: 2038.4 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No