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Information card for entry 4072178
Preview
| Coordinates | 4072178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H42 Fe2 O2 |
|---|---|
| Calculated formula | C56 H42 Fe2 O2 |
| SMILES | C(C([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)=C1C=C(OC(=C1)c1ccccc1)c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)=C1C=C(OC(=C1)c1ccccc1)c1ccccc1 |
| Title of publication | Diferrocenylbispyrylium Salts and Electron-Rich Diferrocenylbispyran from Oxidative Coupling of Ferrocenylpyran. Induced Electron Transfer C−C Bond Making/Breaking Involving a Metallocenyl Radical Intermediate |
| Authors of publication | Ba, Fatou; Cabon, Nolwenn; Robin-Le Guen, Françoise; Le Poul, Pascal; Le Poul, Nicolas; Le Mest, Yves; Golhen, Stéphane; Caro, Bertrand |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 24 |
| Pages of publication | 6396 |
| a | 12.9686 ± 0.0003 Å |
| b | 16.0334 ± 0.0003 Å |
| c | 21.869 ± 0.0005 Å |
| α | 109.837 ± 0.001° |
| β | 99.327 ± 0.001° |
| γ | 90.918 ± 0.001° |
| Cell volume | 4208.49 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1654 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1709 |
| Weighted residual factors for all reflections included in the refinement | 0.2271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178610 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21. |
4072178.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072178.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072178.cif |
| 44274 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072177, 4072178 via cif-deposit CGI script. |
4072178.cif |
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