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Information card for entry 1516502
Preview
| Coordinates | 1516502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12.5 H17.5 Cl2 N2.5 O3 Ru S3 |
|---|---|
| Calculated formula | C12.5 H17.5 Cl2 N2.5 O3 Ru S3 |
| SMILES | c12ccccc1[N](=O)[Ru]13(Cl)([N]2=O)[S]2CC[S]1CC[S]3CC2.CN(=O)=O.[Cl-] |
| Title of publication | Trapping of the putative 1,2-dinitrosoarene intermediate of benzofuroxan tautomerization by coordination at ruthenium and exploration of its redox non-innocence |
| Authors of publication | Chan, Siu-Chung; England, Jason; Wieghardt, Karl; Wong, Chun-Yuen |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 3883 |
| a | 11.7724 ± 0.0002 Å |
| b | 13.4968 ± 0.0003 Å |
| c | 12.2285 ± 0.0003 Å |
| α | 90° |
| β | 110.968 ± 0.002° |
| γ | 90° |
| Cell volume | 1814.32 ± 0.07 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0238 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516502.cif |
| 139747 | 2015-06-28 | cif/1 Fixing some Z values and formulae |
1516502.cif |
| 123370 | 2014-09-08 | cif/ Updating files of 1516502, 1516503, 1516504, 1516505, 1516506 Original log message: Adding full bibliography for 1516502--1516506.cif. |
1516502.cif |
| 115561 | 2014-06-04 | cif/ Adding structures of 1516502, 1516503, 1516504, 1516505, 1516506 via cif-deposit CGI script. |
1516502.cif |
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Users of the data should acknowledge the original authors of the
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