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Information card for entry 7101225
Preview
| Coordinates | 7101225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pentaferrocenylbenzene |
|---|---|
| Formula | C56 H46 Fe5 |
| Calculated formula | C56 H46 Fe5 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1c(c(c(c(c1)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Hexaferrocenylbenzene |
| Authors of publication | Peter Vollhardt; Andrew D. Bond; Philip W. Leonard; Ulrich J. Lorenz; Tatiana V. Timofeeva; Glenn D. Whitener; Andrey A. Yakovenko; Yong Yu |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| Journal issue | 24 |
| a | 11.9387 ± 0.0007 Å |
| b | 12.4181 ± 0.0007 Å |
| c | 15.7154 ± 0.0009 Å |
| α | 99.808 ± 0.001° |
| β | 100.205 ± 0.001° |
| γ | 115.062 ± 0.001° |
| Cell volume | 1996.9 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277870 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
7101225.cif |
| 180114 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/12. |
7101225.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101225.cif |
| 91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101225.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101225.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7101225.cif |
| 271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101225.cif |
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Users of the data should acknowledge the original authors of the
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