Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7203701
Preview
| Coordinates | 7203701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N,N,N',N'-tetrakis(2-hydroxyethyl)-1,1'-ferrocenedicarboxamide |
|---|---|
| Chemical name | N,N,N',N'-tetrakis(2-hydroxyethyl)-1,1'-ferrocenedicarboxamide |
| Formula | C20 H28 Fe N2 O6 |
| Calculated formula | C20 H28 Fe N2 O6 |
| SMILES | N(C(=O)[c]12[cH]3[Fe]4567891([c]1([cH]4[cH]6[cH]8[cH]91)C(=O)N(CCO)CCO)[cH]2[cH]5[cH]37)(CCO)CCO |
| 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 | 21.35 ± 0.0003 Å |
| b | 7.75 ± 0.0004 Å |
| c | 15.596 ± 0.0005 Å |
| α | 90° |
| β | 130.317 ± 0.002° |
| γ | 90° |
| Cell volume | 1967.61 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180368 (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 7/20/37. |
7203701.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203701.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203701.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203701.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.