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Information card for entry 7213702
Preview
Coordinates | 7213702.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H11 F5 N2 O2 |
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Calculated formula | C16 H11 F5 N2 O2 |
SMILES | Fc1c(C(=O)NCCC(=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 | 6.235 ± 0.004 Å |
b | 7.257 ± 0.005 Å |
c | 32.88 ± 0.02 Å |
α | 87.826 ± 0.013° |
β | 89.408 ± 0.012° |
γ | 84.552 ± 0.013° |
Cell volume | 1479.9 ± 1.7 Å3 |
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 | 0.0885 |
Residual factor for significantly intense reflections | 0.0749 |
Weighted residual factors for significantly intense reflections | 0.222 |
Weighted residual factors for all reflections included in the refinement | 0.2331 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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