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Information card for entry 4509843
Preview
| Coordinates | 4509843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H64 Na O30 P3 Ru6 |
|---|---|
| Calculated formula | C76 H64 Na O30 P3 Ru6 |
| SMILES | C12=[O][Ru]4(O)(C#[O])(C#[O])OC5=[O][Ru]6(C#[O])(C#[O])(OC7=[O][Ru](C#[O])(C#[O])(O1)([OH2])[Ru]1(C#[O])(C#[O])[O]2[Ru]4([O]5[Ru]6([O]71)(C#[O])C#[O])(C#[O])C#[O])[OH2].[Na+].O.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)C.O.O |
| Title of publication | Formic Acid As a Hydrogen Storage Medium: Ruthenium-Catalyzed Generation of Hydrogen from Formic Acid in Emulsions |
| Authors of publication | Czaun, Miklos; Goeppert, Alain; Kothandaraman, Jotheeswari; May, Robert B.; Haiges, Ralf; Prakash, G. K. Surya; Olah, George A. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 311 |
| a | 16.3958 ± 0.0009 Å |
| b | 17.5531 ± 0.0009 Å |
| c | 17.6055 ± 0.0009 Å |
| α | 101.46 ± 0.001° |
| β | 113.756 ± 0.001° |
| γ | 107.585 ± 0.001° |
| Cell volume | 4111.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179634 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509843.cif |
| 104068 | 2014-03-10 | cif/ Adding structures of 4509842, 4509843, 4509844, 4509845, 4509846 via cif-deposit CGI script. |
4509843.cif |
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Users of the data should acknowledge the original authors of the
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