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Information card for entry 2225745
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| Coordinates | 2225745.cif |
|---|---|
| Structure factors | 2225745.hkl |
| Original IUCr paper | HTML |
| Common name | o-6-picoline derivative |
|---|---|
| Chemical name | 2-Ferrocenyl-<i>N</i>-(6-methyl-2-pyridyl)benzamide |
| Formula | C23 H20 Fe N2 O |
| Calculated formula | C23 H20 Fe N2 O |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1c(C(=O)Nc2cccc(n2)C)cccc1)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | 2-Ferrocenyl-<i>N</i>-(6-methyl-2-pyridyl)benzamide |
| Authors of publication | Gallagher, John F.; Alley, Steven; Lough, Alan J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | m396 |
| a | 22.8234 ± 0.0009 Å |
| b | 22.8234 ± 0.0009 Å |
| c | 36.9342 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 16661.7 ± 1.1 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181178 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/57. |
2225745.cif 2225745.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225745.cif 2225745.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225745.cif 2225745.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225745.cif 2225745.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225745.cif 2225745.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225745.cif 2225745.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225745.cif 2225745.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225745.cif |
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Users of the data should acknowledge the original authors of the
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