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Information card for entry 4081666
Preview
| Coordinates | 4081666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H29 F3 Fe2 |
|---|---|
| Calculated formula | C41 H29 F3 Fe2 |
| SMILES | c1cccc2c([c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]8[cH]9[cH]%10[cH]%113)c3[C@H]4C=C[C@H](c5c4c(C(F)(F)F)ccc5)c3c([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3[cH]8[cH]9[cH]%10[cH]%113)c12.c1cccc2c([c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]8[cH]9[cH]%10[cH]%113)c3[C@@H]4C=C[C@@H](c5c4c(C(F)(F)F)ccc5)c3c([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3[cH]8[cH]9[cH]%10[cH]%113)c12 |
| Title of publication | Diels‒Alder Reactions of 9-Ferrocenyl- and 9,10-Diferrocenylanthracene: Steric Control of 9,10- versus 1,4-Cycloaddition |
| Authors of publication | Nikitin, Kirill; Müller-Bunz, Helge; McGlinchey, Michael J. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 20 |
| Pages of publication | 6118 |
| a | 11.5194 ± 0.0004 Å |
| b | 13.8068 ± 0.0005 Å |
| c | 18.6795 ± 0.0006 Å |
| α | 86.257 ± 0.003° |
| β | 82.51 ± 0.003° |
| γ | 77.847 ± 0.003° |
| Cell volume | 2877.34 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178705 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16. |
4081666.cif |
| 89781 | 2013-11-10 | cif/ Adding structures of 4081657, 4081658, 4081659, 4081660, 4081661, 4081662, 4081663, 4081664, 4081665, 4081666, 4081667, 4081668, 4081669 via cif-deposit CGI script. |
4081666.cif |
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Users of the data should acknowledge the original authors of the
structural data.