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Information card for entry 7213697
Preview
Coordinates | 7213697.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H20 F5 N3 O3 |
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Calculated formula | C21 H20 F5 N3 O3 |
SMILES | N(C(=O)c1c(F)c(F)c(F)c(F)c1F)CCCC(=O)NCCCC(=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 | 10.4352 ± 0.0016 Å |
b | 9.1374 ± 0.0013 Å |
c | 42.862 ± 0.007 Å |
α | 90° |
β | 90.359 ± 0.003° |
γ | 90° |
Cell volume | 4086.8 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1029 |
Residual factor for significantly intense reflections | 0.0638 |
Weighted residual factors for significantly intense reflections | 0.1644 |
Weighted residual factors for all reflections included in the refinement | 0.1862 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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