Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4081491
Preview
| Coordinates | 4081491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 F Fe N2 O3 |
|---|---|
| Calculated formula | C17 H15 F Fe N2 O3 |
| SMILES | C1(=O)NC(=O)C(=CN1CCC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)F |
| Title of publication | Metallocene-Modified Uracils: Synthesis, Structure, and Biological Activity |
| Authors of publication | Kowalski, Konrad; Skiba, Joanna; Oehninger, Luciano; Ott, Ingo; Solecka, Jolanta; Rajnisz, Aleksandra; Therrien, Bruno |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 20 |
| Pages of publication | 5766 |
| a | 6.8403 ± 0.0007 Å |
| b | 11.1697 ± 0.0012 Å |
| c | 11.2347 ± 0.0013 Å |
| α | 116.487 ± 0.008° |
| β | 92.487 ± 0.009° |
| γ | 90.037 ± 0.009° |
| Cell volume | 767.36 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.141 |
| Residual factor for significantly intense reflections | 0.1165 |
| Weighted residual factors for significantly intense reflections | 0.3219 |
| Weighted residual factors for all reflections included in the refinement | 0.3364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178703 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14. |
4081491.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4081491.cif |
| 89739 | 2013-11-10 | cif/ Adding structures of 4081490, 4081491 via cif-deposit CGI script. |
4081491.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.