Information card for entry 7213703

Structure parameters

• Formula: C13 H11 N O
• Calculated formula: C13 H11 N O
• SMILES: N(C(=O)c1ccccc1)c1ccccc1
• 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: 5.352 ± 0.006 Å
• b: 7.971 ± 0.008 Å
• c: 12.471 ± 0.013 Å
• α: 73.23 ± 0.02°
• β: 79.202 ± 0.019°
• γ: 89.85 ± 0.02°
• Cell volume: 499.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No