Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4308953
Preview
| Coordinates | 4308953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H58 Br2 F6 N10 Na O18 P Re2 |
|---|---|
| Calculated formula | C66 H58 Br2 F6 N10 Na O18 P Re2 |
| SMILES | [Re]12([n]3c(C[N]2(Cc2[n]1c1c(cc2)cccc1)C[C@H]1O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@@H]1O)ccc1c3cccc1)(C#[O])(C#[O])C#[O].[Br-].[Re]12([n]3c(C[N]2(Cc2[n]1c1c(cc2)cccc1)C[C@H]1O[C@@H](N2C(=O)NC(=O)C(=C2)C)C[C@@H]1O)ccc1c3cccc1)(C#[O])(C#[O])C#[O].[Br-].[Na+].[P](F)(F)(F)(F)(F)[F-].O.O.O.O |
| Title of publication | Rhenium Tricarbonyl Core Complexes of Thymidine and Uridine Derivatives |
| Authors of publication | Lihui Wei; John Babich; William C. Eckelman; Jon Zubieta |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 2198 - 2209 |
| a | 24.618 ± 0.003 Å |
| b | 11.4787 ± 0.0011 Å |
| c | 15.5902 ± 0.0015 Å |
| α | 90° |
| β | 112.422 ± 0.004° |
| γ | 90° |
| Cell volume | 4072.5 ± 0.8 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1369 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183806 (current) | 2016-06-20 | cif/4-7: Fixing some wrong Z values. |
4308953.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4308953.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308953.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308953.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308953.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.