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Information card for entry 1508025
Preview
| Coordinates | 1508025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) hexafluorophosphate with "boat" conformation_CH3CN |
|---|---|
| Formula | C40 H37 F24 N11 P4 |
| Calculated formula | C40 H37 F24 N11 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-].n1c2[n+]3cn(Cc4ccc(C[n+]5cn(c6nc([n+]7cn(Cc8ccc(C[n+]9cn(c1ccc2)cc9)cc8)cc7)ccc6)cc5)cc4)cc3.N#CC |
| Title of publication | A 'Texas-sized' molecular box that forms an anion-induced supramolecular necklace. |
| Authors of publication | Gong, Han-Yuan; Rambo, Brett M.; Karnas, Elizabeth; Lynch, Vincent M.; Sessler, Jonathan L. |
| Journal of publication | Nature chemistry |
| Year of publication | 2010 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 406 - 409 |
| a | 12.2809 ± 0.0007 Å |
| b | 14.7942 ± 0.0009 Å |
| c | 15.6032 ± 0.001 Å |
| α | 64.702 ± 0.002° |
| β | 86.784 ± 0.002° |
| γ | 77.402 ± 0.002° |
| Cell volume | 2499.1 ± 0.3 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.169 |
| Residual factor for significantly intense reflections | 0.0864 |
| Weighted residual factors for significantly intense reflections | 0.1762 |
| Weighted residual factors for all reflections included in the refinement | 0.2109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| 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. |
1508025.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508025.cif |
| 62571 | 2012-07-09 | cif/ Adding structures of 1508025 via cif-deposit CGI script. |
1508025.cif |
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Users of the data should acknowledge the original authors of the
structural data.