Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4327980
Preview
| Coordinates | 4327980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H74 Cl8 N2 Na2 O10 Ru2 S2 |
|---|---|
| Calculated formula | C56 H74 Cl8 N2 Na2 O10 Ru2 S2 |
| SMILES | [Ru]12([Cl][Na]3([Cl]1)([O](=[S]2(C)C)[Na]12([O]=C(OCC)C)([Cl][Ru]([Cl]1)(Cl)(Cl)([S](=[O]32)(C)C)[n]1ccc(cc1)C(c1ccccc1)c1ccccc1)[O]=C(OCC)C)([O]=C(OCC)C)[O]=C(OCC)C)(Cl)(Cl)[n]1ccc(cc1)C(c1ccccc1)c1ccccc1 |
| Title of publication | Pyridine Analogues of the Antimetastatic Ru(III) Complex NAMI-A Targeting Non-Covalent Interactions with Albumin |
| Authors of publication | Michael I. Webb; Ryan A. Chard; Yaser M. Al-Jobory; Michael R. Jones; Edwin W. Y. Wong; Charles J. Walsby |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 954 - 966 |
| a | 11.4679 ± 0.0001 Å |
| b | 12.6326 ± 0.0001 Å |
| c | 14.7315 ± 0.0001 Å |
| α | 93.075 ± 0.001° |
| β | 109.88° |
| γ | 116.24° |
| Cell volume | 1746.71 ± 0.03 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for all reflections | 0.1132 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0196 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289268 (current) | 2024-02-02 | Fixing some Z values and formulae |
4327980.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. |
4327980.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4327980.cif |
| 76924 | 2013-03-22 | cif/ Adding structures of 4327980 via cif-deposit CGI script. |
4327980.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.