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Information card for entry 7203698
Preview
| Coordinates | 7203698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-(2-hydroxyethyl)ferrocene carboxamide |
|---|---|
| Chemical name | N-(2-hydroxyethyl)ferrocene carboxamide |
| Formula | C13 H15 Fe N O2 |
| Calculated formula | C13 H15 Fe N O2 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)NCCO)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Preparation and hydrogen bonding in ferrocenecarboxamides substituted with 2-hydroxyethyl groups at the amide nitrogen atoms |
| Authors of publication | Petr Štěpnička; Ivana Císařová |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 37 |
| a | 10.0685 ± 0.0002 Å |
| b | 12.7121 ± 0.0003 Å |
| c | 10.079 ± 0.0002 Å |
| α | 90° |
| β | 115.515 ± 0.001° |
| γ | 90° |
| Cell volume | 1164.22 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180367 (current) | 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 7/20/36. |
7203698.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203698.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203698.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203698.cif |
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Users of the data should acknowledge the original authors of the
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