Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078968
Preview
| Coordinates | 4078968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H25 B F4 N4 O6.5 Re |
|---|---|
| Calculated formula | C25 H24 B F4 N4 O6.5 Re |
| SMILES | [Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])[n]1ccc(cc1)C(=O)N[C@H](C(=O)OC)C(C)C.[B](F)(F)(F)[F-].O |
| Title of publication | Bioconjugated Rhenium(I) Complexes with Amino Acid Derivatives: Synthesis, Photophysical Properties, and Cell Imaging Studies |
| Authors of publication | Fernández-Moreira, Vanesa; Ortego, M. Lourdes; Williams, Catrin F.; Coogan, Michael P.; Villacampa, M. Dolores; Gimeno, M. Concepción |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 16 |
| Pages of publication | 5950 |
| a | 8.88 ± 0.0018 Å |
| b | 24.12 ± 0.005 Å |
| c | 13.24 ± 0.003 Å |
| α | 90° |
| β | 96.9 ± 0.03° |
| γ | 90° |
| Cell volume | 2815.3 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178678 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89. |
4078968.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078968.cif |
| 89807 | 2013-11-12 | smi/4 Adding SMILES of metal carbonyls. |
4078968.cif |
| 66455 | 2012-09-09 | cif/ Adding structures of 4078967, 4078968 via cif-deposit CGI script. |
4078968.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.