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Information card for entry 2238347
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| Coordinates | 2238347.cif |
|---|---|
| Structure factors | 2238347.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-\ κ<i>N</i>)propyl]pyridine}dichloridoiron(II) |
|---|---|
| Formula | C18 H25 Cl2 Fe N3 O2 |
| Calculated formula | C18 H25 Cl2 Fe N3 O2 |
| SMILES | [Fe]1(Cl)(Cl)[N]2C(COC=2C(C2OCC([N]1=2)(C)C)(C)Cc1ncccc1)(C)C |
| Title of publication | {2-[2,2-Bis(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl-κ<i>N</i>)propyl]pyridine}dichloridoiron(II) |
| Authors of publication | Roviello, Giuseppina; Tuzi, Angela; Capacchione, Carmine; Milione, Stefano; Ferone, Claudio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | m433 - m434 |
| a | 10.102 ± 0.002 Å |
| b | 13.925 ± 0.003 Å |
| c | 14.764 ± 0.002 Å |
| α | 90° |
| β | 105.27 ± 0.01° |
| γ | 90° |
| Cell volume | 2003.5 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238347.cif 2238347.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. |
2238347.cif 2238347.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238347.cif 2238347.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238347.cif 2238347.hkl |
| 88188 | 2013-09-04 | cif/ Adding structures of 2238347 via cif-deposit CGI script. |
2238347.cif |
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