Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240391
Preview
| Coordinates | 2240391.cif |
|---|---|
| Structure factors | 2240391.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Methyl <i>N</i>-ferrocenylcarbamate |
|---|---|
| Formula | C12 H13 Fe N O2 |
| Calculated formula | C12 H13 Fe N O2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)OC)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Crystal structure of methyl <i>N</i>-ferrocenylcarbamate |
| Authors of publication | Rodríguez, Alan J.; Quirke, J. Martin. E.; Diouf, Aida O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | m30 |
| a | 10.1224 ± 0.0005 Å |
| b | 10.7849 ± 0.0005 Å |
| c | 11.0445 ± 0.0005 Å |
| α | 76.156 ± 0.013° |
| β | 73.96 ± 0.013° |
| γ | 89.059 ± 0.014° |
| Cell volume | 1123.52 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0663 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240391.cif 2240391.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240391.cif 2240391.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240391.cif 2240391.hkl |
| 129969 | 2015-01-18 | cif/ hkl/ Adding structures of 2240391 via cif-deposit CGI script. |
2240391.cif 2240391.hkl |
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.