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Information card for entry 2236909
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| Coordinates | 2236909.cif |
|---|---|
| Structure factors | 2236909.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-{[(Pyridin-4-yl)methylidene]amino}phenyl)ferrocene |
|---|---|
| Formula | C22 H18 Fe N2 |
| Calculated formula | C22 H18 Fe N2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82c1ccc(cc1)/N=C/c1ccncc1 |
| Title of publication | (4-{[(Pyridin-4-yl)methylidene]amino}phenyl)ferrocene |
| Authors of publication | Nyamori, Vincent O.; Keru, Godfrey; Omondi, Bernard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1535 |
| a | 10.72 ± 0.0003 Å |
| b | 7.4015 ± 0.0002 Å |
| c | 20.8517 ± 0.0006 Å |
| α | 90° |
| β | 93.044 ± 0.001° |
| γ | 90° |
| Cell volume | 1652.12 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0239 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181291 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236909.cif 2236909.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236909.cif 2236909.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236909.cif 2236909.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. | 2236909.cif 2236909.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236909.cif 2236909.hkl |
| 71172 | 2013-01-18 | cif/ Adding structures of 2236909 via cif-deposit CGI script. |
2236909.cif |
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Users of the data should acknowledge the original authors of the
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