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Information card for entry 1502548
Preview
| Coordinates | 1502548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H84 F30 N4 O20 P5 |
|---|---|
| Calculated formula | C108 H84 F29.3333 N4 O20 P5 |
| 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-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3c4C5(c6c(C3(c3c5cccc3)C)cc3OCCOCCOCCOCCOc5c(OCCOCCOCCOCCOc3c6)cc3c(C6(c7c(C3(c3c6cccc3)C)cc(OCCOCCOCCOCCOc2c4)c(OCCOCCOCCOCC1)c7)C)c5)C.[n+]1(CCC)ccc(cc1)c1cc[n+](cc1)CCC.[n+]1(CCC)ccc(c2cc[n+](cc2)CCC)cc1 |
| Title of publication | Formation of 1:2 host-guest complexes based on triptycene-derived macrotricycle and paraquat derivatives: anion-π interactions between PF6(-) and bipyridinium rings in the solid state. |
| Authors of publication | Guo, Jia-Bin; Han, Ying; Cao, Jing; Chen, Chuan-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 20 |
| Pages of publication | 5688 - 5691 |
| a | 14.087 ± 0.003 Å |
| b | 24.772 ± 0.005 Å |
| c | 26.889 ± 0.005 Å |
| α | 98.87 ± 0.03° |
| β | 96.79 ± 0.03° |
| γ | 92.84 ± 0.03° |
| Cell volume | 9184 ± 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 | 0.2659 |
| Residual factor for significantly intense reflections | 0.2277 |
| Weighted residual factors for significantly intense reflections | 0.5147 |
| Weighted residual factors for all reflections included in the refinement | 0.5319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.602 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215051 (current) | 2019-05-13 | cif/1 Fixing Z values and formulae |
1502548.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502548.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502548.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502548.cif |
| 35837 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502548 via cif-deposit CGI script. |
1502548.cif |
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Users of the data should acknowledge the original authors of the
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