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Information card for entry 1516504
Preview
| Coordinates | 1516504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 F12 N6 O3 P2 Ru |
|---|---|
| Calculated formula | C27 H22 F12 N6 O3 P2 Ru |
| SMILES | [F-][P](F)(F)(F)(F)F.[F-][P](F)(F)(F)(F)F.COc1ccc2c(c1)[N](=O)[Ru]13([N]2=O)([n]2ccccc2c2[n]3cccc2)[n]2ccccc2c2[n]1cccc2 |
| 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 | 14.059 ± 0.0002 Å |
| b | 14.2401 ± 0.0002 Å |
| c | 15.4559 ± 0.0002 Å |
| α | 90° |
| β | 91.983 ± 0.001° |
| γ | 90° |
| Cell volume | 3092.44 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
1516504.cif |
| 123370 | 2014-09-08 | cif/ Updating files of 1516502, 1516503, 1516504, 1516505, 1516506 Original log message: Adding full bibliography for 1516502--1516506.cif. |
1516504.cif |
| 115561 | 2014-06-04 | cif/ Adding structures of 1516502, 1516503, 1516504, 1516505, 1516506 via cif-deposit CGI script. |
1516504.cif |
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Users of the data should acknowledge the original authors of the
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