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Information card for entry 1506658
Preview
| Coordinates | 1506658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-di-tert-butyl-4-{2-[4-(3,5-dimethyl-1-octyl-1H-pyridin-4-ylidene)-3,5-dimethyl-cyclohexa-2,5-dienylidene]-ethylidene}-cyclohexa-2,5-dienone |
|---|---|
| Formula | C42 H64 N O4 |
| Calculated formula | C42 H55 N O4 |
| SMILES | [O-]c1c(cc(cc1C(C)(C)C)/C=C/c1cc(c(c(c1)C)c1c(c[n+](cc1C)CCCCCCCC)C)C)C(C)(C)C.OC.OC.OC |
| Title of publication | Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls. |
| Authors of publication | Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 17 |
| Pages of publication | 3721 - 3724 |
| a | 14.551 ± 0.002 Å |
| b | 15.697 ± 0.003 Å |
| c | 18.554 ± 0.003 Å |
| α | 90° |
| β | 103.107 ± 0.002° |
| γ | 90° |
| Cell volume | 4127.5 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0981 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.2067 |
| Weighted residual factors for all reflections included in the refinement | 0.22 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 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. |
1506658.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506658.cif |
| 50477 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506653, 1506654, 1506655, 1506656, 1506657, 1506658 via cif-deposit CGI script. |
1506658.cif |
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Users of the data should acknowledge the original authors of the
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