Information card for entry 7213700

Structure parameters

• Formula: C25 H28 F5 N3 O3
• Calculated formula: C25 H28 F5 N3 O3
• SMILES: Fc1c(F)c(F)c(F)c(F)c1C(=O)NCCCCCC(=O)NCCCCCC(=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: 18.85 ± 0.003 Å
• b: 9.519 ± 0.0013 Å
• c: 13.5917 ± 0.0019 Å
• α: 90°
• β: 100.231 ± 0.002°
• γ: 90°
• Cell volume: 2400 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.3056
• Weighted residual factors for all reflections included in the refinement: 0.3173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No