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Information card for entry 1503417
Preview
Coordinates | 1503417.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Bis(m-phenylene)-26-crown-8-Based Cryptand/Paraquat [2]Catenane |
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Formula | C83 H90 F24 N12 O13 P4 |
Calculated formula | C83 H90 F24 N12 O13 P4 |
SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c12cccc(C(=O)OCc3cc4cc(c3)OCCOCCOCCOc3cc(COC1=O)cc(c3)OCCOCCOCCO4)n2.c1cc2cc[n+]1Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](Cc3ccc(C[n+]4ccc2cc4)cc3)cc1.CC#N.CC#N.CC#N.CC#N.C(#N)C.C(#N)C.CC#N.O |
Title of publication | Selectivity algorithm for the formation of two cryptand/paraquat catenanes. |
Authors of publication | Liu, Ming; Li, Shijun; Hu, Menglong; Wang, Feng; Huang, Feihe |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 4 |
Pages of publication | 760 - 763 |
a | 26.682 ± 0.005 Å |
b | 16.661 ± 0.003 Å |
c | 21.761 ± 0.004 Å |
α | 90° |
β | 106.66 ± 0.03° |
γ | 90° |
Cell volume | 9268 ± 3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1329 |
Residual factor for significantly intense reflections | 0.0989 |
Weighted residual factors for significantly intense reflections | 0.2633 |
Weighted residual factors for all reflections included in the refinement | 0.2988 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1503417.html
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Users of the data should acknowledge the original authors of the
structural data.