Information card for entry 7213698

Structure parameters

• Formula: C17 H13 F5 N2 O2
• Calculated formula: C17 H13 F5 N2 O2
• SMILES: Fc1c(C(=O)NCCCC(=O)Nc2ccccc2)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: 6.303 ± 0.006 Å
• b: 7.483 ± 0.007 Å
• c: 17.132 ± 0.015 Å
• α: 85.192 ± 0.018°
• β: 81.417 ± 0.018°
• γ: 83.941 ± 0.018°
• Cell volume: 792.6 ± 1.3 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: 0.0886
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No