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Information card for entry 7112747
Preview
| Coordinates | 7112747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H19 Al Cl2 F36 O4 |
|---|---|
| Calculated formula | C47 H19 Al Cl2 F36 O4 |
| SMILES | [Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[C+]12c3c4ccc5ccc6ccc7c(c6c35)c2c(cc7)C=C[C@@]21c1c([C@H]4C2)cccc1.ClCCl.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[C+]12c3c4ccc5ccc6ccc7c(c6c35)c2c(cc7)C=C[C@]21c1c([C@@H]4C2)cccc1.ClCCl |
| Title of publication | Gold(I) mediated rearrangement of [7]-helicene to give a benzo[cd]pyrenium cation embedded in a chiral framework |
| Authors of publication | Raphael J. F. Berger; Matthew J. Fuchter; Ingo Krossing; Henry S. Rzepa; Julia Schaefer; Harald Scherer |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 5251 |
| a | 14.1452 ± 0.0006 Å |
| b | 14.4666 ± 0.0005 Å |
| c | 14.8725 ± 0.0006 Å |
| α | 80.425 ± 0.002° |
| β | 63.572 ± 0.002° |
| γ | 68.429 ± 0.002° |
| Cell volume | 2534.46 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1164 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180241 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112747.cif |
| 112061 | 2014-04-29 | cif/ Adding structures of 7112747 via cif-deposit CGI script. |
7112747.cif |
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Users of the data should acknowledge the original authors of the
structural data.