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Information card for entry 4072887
Preview
| Coordinates | 4072887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H68 B Fe2 Li O9 |
|---|---|
| Calculated formula | C52 H68 B Fe2 Li O9 |
| SMILES | [B]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)(c1ccccc1)c1ccccc1.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.O1CCCC1 |
| Title of publication | Experimental Assessment of the Relative Affinities of Benzene and Ferrocene toward the Li+Cation |
| Authors of publication | Kaufmann, Linda; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 7 |
| Pages of publication | 1771 |
| a | 12.4841 ± 0.0009 Å |
| b | 12.6561 ± 0.001 Å |
| c | 15.5274 ± 0.0014 Å |
| α | 86.595 ± 0.007° |
| β | 82.632 ± 0.007° |
| γ | 87.525 ± 0.006° |
| Cell volume | 2427.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1113 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178617 (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 4/07/28. |
4072887.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4072887.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072887.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072887.cif |
| 46056 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072887 via cif-deposit CGI script. |
4072887.cif |
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Users of the data should acknowledge the original authors of the
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