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Information card for entry 4027049
Preview
| Coordinates | 4027049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H96 F24 N4 O16 P4 |
|---|---|
| Calculated formula | C88 H96 F24 N4 O16 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-].O1c2cc3C4(c5cc6OCCOCCOc7c8OCCOCCOc6cc5C(c3cc2OCCOCCOc2c(OCCOCC1)cc1c(c2)C2(c3c(C1(C)c(c2c8)c7)cccc3)C)(c1c4cccc1)C)C.OCC[n+]1ccc(cc1)c1cc[n+](cc1)CCO.OCC[n+]1ccc(cc1)c1cc[n+](cc1)CCO |
| Title of publication | Synthesis of Triptycene-Derived Macrotricyclic Host Containing Two Dibenzo-[18]-crown-6 Moieties and Its Complexation with Paraquat Derivatives: Li±Ion-Controlled Binding and Release of the Guests in the Complexes |
| Authors of publication | Ying Han; Hai-Yan Lu; Qian-Shou Zong; Jia-Bin Guo; Chuan-Feng Chen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 2422 - 2430 |
| a | 13.274 ± 0.002 Å |
| b | 16.473 ± 0.003 Å |
| c | 21.939 ± 0.004 Å |
| α | 73.342 ± 0.012° |
| β | 76.401 ± 0.012° |
| γ | 71.387 ± 0.011° |
| Cell volume | 4300.7 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1797 |
| Residual factor for significantly intense reflections | 0.1456 |
| Weighted residual factors for significantly intense reflections | 0.3436 |
| Weighted residual factors for all reflections included in the refinement | 0.3608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178449 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70. |
4027049.cif |
| 81117 | 2013-04-14 | cif/ Adding structures of 4027049 via cif-deposit CGI script. |
4027049.cif |
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Users of the data should acknowledge the original authors of the
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