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Information card for entry 7050244
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| Coordinates | 7050244.cif |
|---|---|
| External links | PubChem |
| Common name | JXH-II-076 |
|---|---|
| Formula | C21 H26 Fe I N |
| Calculated formula | C21 H26 Fe I N |
| Title of publication | Ferrocene Derivatives as Receptors to Explore Ammonium Cation-pi Interactions |
| Authors of publication | G. Gokel; Leonard J. Barbour; Jiaxin Hu |
| Journal of publication | New J.Chem.(Nouv.J.Chim.) |
| Year of publication | 2004 |
| a | 9.7909 ± 0.0015 Å |
| b | 13.64 ± 0.002 Å |
| c | 15.018 ± 0.002 Å |
| α | 94.261 ± 0.003° |
| β | 92.364 ± 0.003° |
| γ | 97.445 ± 0.003° |
| Cell volume | 1980.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1629 |
| Residual factor for significantly intense reflections | 0.1182 |
| Weighted residual factors for significantly intense reflections | 0.2179 |
| Weighted residual factors for all reflections included in the refinement | 0.233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.279 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7050244.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7050244.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050244.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. |
7050244.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7050244.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050244.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7050244.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7050244.cif |
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Users of the data should acknowledge the original authors of the
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