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Information card for entry 1505318
Preview
| Coordinates | 1505318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H86 F24 N7 O8.5 P4 |
|---|---|
| Calculated formula | C82 H85 F24 N7 O8.5 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-].c12cc3C4c5ccccc5C(c3cc1OCCOCCOCCOc1c(cc3C5c6ccccc6C(c3c1)c1c5cccc1)OCCOCCOCCO2)c1c4cccc1.c1cc(cc[n+]1C)c1cc[n+](cc1)C.c1cc(cc[n+]1C)c1cc[n+](cc1)C.C(#N)C.C(#N)C.C(#N)C.O |
| Title of publication | Synthesis of a novel triptycene-based molecular tweezer and its complexation with paraquat derivatives. |
| Authors of publication | Peng, Xiao-Xia; Lu, Hai-Yan; Han, Tao; Chen, Chuan-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 895 - 898 |
| a | 20.39 ± 0.004 Å |
| b | 18.3 ± 0.004 Å |
| c | 22.938 ± 0.005 Å |
| α | 90° |
| β | 92.504 ± 0.004° |
| γ | 90° |
| Cell volume | 8551 ± 3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.1033 |
| Residual factor for significantly intense reflections | 0.0913 |
| Weighted residual factors for significantly intense reflections | 0.2487 |
| Weighted residual factors for all reflections included in the refinement | 0.2654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1505318.cif |
| 139747 | 2015-06-28 | cif/1 Fixing some Z values and formulae |
1505318.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505318.cif |
| 45510 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505318 via cif-deposit CGI script. |
1505318.cif |
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Users of the data should acknowledge the original authors of the
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