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Information card for entry 1552983
Preview
Coordinates | 1552983.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H48 F6 N O10 P |
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Calculated formula | C36 H48 F6 N O10 P |
SMILES | c12ccccc1OCCOCCOCCOc1cc(C(=O)Oc3ccc(C[NH2+]CCCC)cc3)ccc1OCCOCCOCCO2.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Self-sorting of crown ether/secondary ammonium ion hetero-[c2]daisy chain pseudorotaxanes |
Authors of publication | Zheng, Bo; Klautzsch, Fabian; Xue, Min; Huang, Feihe; Schalley, Christoph A. |
Journal of publication | Org. Chem. Front. |
Year of publication | 2014 |
Journal volume | 1 |
Journal issue | 5 |
Pages of publication | 532 |
a | 11.986 ± 0.0005 Å |
b | 12.2786 ± 0.0007 Å |
c | 16.2211 ± 0.0009 Å |
α | 103.393 ± 0.005° |
β | 110.555 ± 0.005° |
γ | 92.801 ± 0.004° |
Cell volume | 2152.2 ± 0.2 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1665 |
Residual factor for significantly intense reflections | 0.097 |
Weighted residual factors for significantly intense reflections | 0.2891 |
Weighted residual factors for all reflections included in the refinement | 0.3278 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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