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Information card for entry 4327982
Preview
| Coordinates | 4327982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H21 Cl4 N2 O Ru S |
|---|---|
| Calculated formula | C14 H21 Cl4 N2 O Ru S |
| SMILES | [Ru](Cl)(Cl)(Cl)(Cl)([S](=O)(C)C)[n]1ccc(cc1)C.[nH+]1ccc(cc1)C |
| 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 | 9.2733 ± 0.0007 Å |
| b | 15.3401 ± 0.0011 Å |
| c | 15.8709 ± 0.0011 Å |
| α | 99.532 ± 0.001° |
| β | 105.574 ± 0.001° |
| γ | 107.318 ± 0.001° |
| Cell volume | 2000.8 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for all reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.0318 |
| Weighted residual factors for all reflections included in the refinement | 0.0311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.419 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4327982.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' |
4327982.cif |
| 76926 | 2013-03-22 | cif/ Adding structures of 4327982 via cif-deposit CGI script. |
4327982.cif |
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