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Information card for entry 4327800
Preview
| Coordinates | 4327800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H39 F18 N14 O2 P3 Ru2 |
|---|---|
| Calculated formula | C49 H39 F18 N14 O2 P3 Ru2 |
| SMILES | c1cccc2c3c(c4c5cccc[n]5[Ru]56([n]4n3[Ru]34([n]12)([n]1ccccc1c1cccc(c2cccc[n]42)[n]31)[N]#CC)([n]1ccccc1c1cccc(c2cccc[n]62)[n]51)[N]#CC)N(=O)=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C |
| Title of publication | Synthesis, Structure, and Electronic Properties of RuN6 Dinuclear Ru-Hbpp Complexes |
| Authors of publication | Stephan Roeser; Mehmed Z. Ertem; Clyde Cady; Rainer Lomoth; Jordi Benet-Buchholz; Leif Hammarström; Biprajit Sarkar; Wolfgang Kaim; Christopher J. Cramer; Antoni Llobet |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 320 - 327 |
| a | 12.1496 ± 0.0007 Å |
| b | 36.76 ± 0.003 Å |
| c | 12.3522 ± 0.0006 Å |
| α | 90° |
| β | 99.699 ± 0.002° |
| γ | 90° |
| Cell volume | 5437.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327800.cif |
| 179381 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78. |
4327800.cif |
| 76722 | 2013-03-21 | cif/ Adding structures of 4327800 via cif-deposit CGI script. |
4327800.cif |
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