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Information card for entry 7204675
Preview
| Coordinates | 7204675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 Fe O2 |
|---|---|
| Calculated formula | C14 H18 Fe O2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CCC(O)CO)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Unusual ladder-like supramolecular arrangement by cooperative effect of bifurcated O‒HO hydrogen bonding in crystals of racemic 4-ferrocenylbutan-1,2-diol |
| Authors of publication | Michael Schmittel; Mukul Lal; Marc Schlosser; Hans-Jörg Deiseroth |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 50 |
| Pages of publication | 294 - 299 |
| a | 15.2583 ± 0.001 Å |
| b | 9.7626 ± 0.0008 Å |
| c | 8.294 ± 0.0005 Å |
| α | 90° |
| β | 97.46 ± 0.008° |
| γ | 90° |
| Cell volume | 1225.02 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7204675.cif |
| 180377 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/46. |
7204675.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204675.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204675.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204675.cif |
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Users of the data should acknowledge the original authors of the
structural data.