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Information card for entry 7052745
Preview
| Coordinates | 7052745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H38 B F6 Fe P |
|---|---|
| Calculated formula | C32 H38 B F6 Fe P |
| SMILES | [Fe]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[c]1([cH]9[c]8([c]7(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[c]6([cH]51)C)C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | A sandwich complex of trimesitylborane Mes3B: synthesis, characterization and anion binding properties of Mes2B[(η6-Mes)FeCp]+ |
| Authors of publication | Cao, Duxia; Zhao, Haiyan; Gabbaï, François P. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 10 |
| Pages of publication | 2299 |
| a | 20.827 ± 0.002 Å |
| b | 8.7404 ± 0.001 Å |
| c | 16.227 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2953.9 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| 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 |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7052745.cif |
| 180081 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27. |
7052745.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052745.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052745.cif |
| 28147 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052745, 7052746, 7052747 via cif-deposit CGI script. |
7052745.cif |
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Users of the data should acknowledge the original authors of the
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