Information card for entry 7213705

Structure parameters

• Formula: C13 H6 F5 N O
• Calculated formula: C13 H6 F5 N O
• SMILES: O=C(Nc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Anti-parallel sheet structures of side-chain-free γ-, δ-, and ε-dipeptides stabilized by benzene‒pentafluorobenzene stacking
• Authors of publication: Wang, Ji-Liang; Xu, Jia-Su; Wang, Dong-Yun; Wang, Hui; Li, Zhan-Ting; Zhang, Dan-Wei
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2078
• a: 5.434 ± 0.004 Å
• b: 9.157 ± 0.007 Å
• c: 24.3 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No