Information card for entry 7213699

Structure parameters

• Formula: C15 H9 F5 N2 O2
• Calculated formula: C15 H9 F5 N2 O2
• SMILES: Fc1c(F)c(F)c(F)c(F)c1C(=O)NCC(=O)Nc1ccccc1
• 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: 6.214 ± 0.006 Å
• b: 7.246 ± 0.007 Å
• c: 15.518 ± 0.014 Å
• α: 93.009 ± 0.012°
• β: 96.517 ± 0.012°
• γ: 95.237 ± 0.013°
• Cell volume: 689.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No