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Information card for entry 4071490
Preview
| Coordinates | 4071490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H50 Fe2 Li2 N2 O |
|---|---|
| Calculated formula | C42 H50 Fe2 Li2 N2 O |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[C]12=[CH]5[CH]6=[CH]7[C]382[Li]([N]([C@@H]1c1ccccc1)(C)C)([C]124[CH]5[Fe]6789%10%111([cH]1[cH]7[cH]8[cH]%10[cH]%111)[C]4(=[CH]9[CH]=56)[C@H]([N](C)(C)[Li]32)c1ccccc1)[O](CC)CC.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[C]12=[CH]5[CH]6=[CH]7[C]382[Li]([N]([C@H]1c1ccccc1)(C)C)([C]124[CH]5[Fe]6789%10%111([cH]1[cH]7[cH]8[cH]%10[cH]%111)[C]4(=[CH]9[CH]=56)[C@@H]([N](C)(C)[Li]32)c1ccccc1)[O](CC)CC |
| Title of publication | Structural Features of Lithio[3]ferrocenophane Systems Bearing Stabilizing Dimethylamino Substituents |
| Authors of publication | Chen, Chao; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 13 |
| Pages of publication | 3248 |
| a | 10.9229 ± 0.0001 Å |
| b | 12.9582 ± 0.0002 Å |
| c | 13.9885 ± 0.0002 Å |
| α | 75.41 ± 0.001° |
| β | 84.683 ± 0.001° |
| γ | 83.606 ± 0.001° |
| Cell volume | 1899.88 ± 0.04 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178603 (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 4/07/14. |
4071490.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071490.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071490.cif |
| 43864 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071490 via cif-deposit CGI script. |
4071490.cif |
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Users of the data should acknowledge the original authors of the
structural data.