Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7034311
Preview
| Coordinates | 7034311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(4-nitrophenyl)-N'-ferrocenemethyl-urea |
|---|---|
| Formula | C18 H17 Fe N3 O3 |
| Calculated formula | C18 H17 Fe N3 O3 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)CNC(=O)Nc1ccc(cc1)N(=O)=O |
| Title of publication | The effect of central and planar chirality on the electrochemical and chiral sensing properties of ferrocenyl urea H-bonding receptors. |
| Authors of publication | Mulas, Andrea; Willener, Yasmine; Carr-Smith, James; Joly, Kevin M.; Male, Louise; Moody, Christopher J.; Horswell, Sarah L.; Nguyen, Huy V.; Tucker, James H. R. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7268 - 7275 |
| a | 5.7835 ± 0.0004 Å |
| b | 30.636 ± 0.003 Å |
| c | 9.2241 ± 0.0008 Å |
| α | 90° |
| β | 96.405 ± 0.006° |
| γ | 90° |
| Cell volume | 1624.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180049 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/43. |
7034311.cif |
| 138617 | 2015-06-07 | cif/ Updating files of 7034309, 7034310, 7034311, 7034312, 7034313 Original log message: Adding full bibliography for 7034309--7034313.cif. |
7034311.cif |
| 133745 | 2015-03-10 | cif/ Adding structures of 7034309, 7034310, 7034311, 7034312, 7034313 via cif-deposit CGI script. |
7034311.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.