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Information card for entry 4101777
Preview
| Coordinates | 4101777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H38 Cl3 N6 Na O12 Ru Se4 |
|---|---|
| Calculated formula | C48 H38 Cl3 N6 Na O12 Ru Se4 |
| SMILES | c1(cccc2[n]1[Ru]1([n]3c2cccc3[Se]c2ccccc2)([n]2c(cccc2c2[n]1c(ccc2)[Se]c1ccccc1)[Se]c1ccccc1)([N]#CC)[N]#CC)[Se]c1ccccc1.O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].[Na+] |
| Title of publication | Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium Bis-bipyridine Compound with a Proximal Selenium Site |
| Authors of publication | Alexander Laskavy; Linda J. W. Shimon; Leonid Konstantinovski; Mark A. Iron; Ronny Neumann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 517 - 523 |
| a | 12.83 ± 0.003 Å |
| b | 14.283 ± 0.003 Å |
| c | 16.894 ± 0.005 Å |
| α | 90.61 ± 0.02° |
| β | 104.71 ± 0.02° |
| γ | 116.42 ± 0.01° |
| Cell volume | 2654.2 ± 1.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178763 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17. |
4101777.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101777.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101777.cif |
| 24595 | 2011-09-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4101777 via cif-deposit CGI script. |
4101777.cif |
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