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Information card for entry 4081657
Preview
| Coordinates | 4081657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H44 Fe2 O4 |
|---|---|
| Calculated formula | C46 H44 Fe2 O4 |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)c1c2ccccc2c(c2c1[C@@H]1C=C[C@H]2C(=C1C(=O)OC)C(=O)OC)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.C1CCCCC1 |
| 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 | 11.5954 ± 0.0002 Å |
| b | 9.5005 ± 0.0001 Å |
| c | 32.186 ± 0.0005 Å |
| α | 90° |
| β | 99.437 ± 0.002° |
| γ | 90° |
| Cell volume | 3497.69 ± 0.09 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
4081657.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. |
4081657.cif |
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Users of the data should acknowledge the original authors of the
structural data.