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Information card for entry 4120935
Preview
| Coordinates | 4120935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H31 Cl Co2 F12 N10 P2 |
|---|---|
| Calculated formula | C43 H31 Cl Co2 F12 N10 P2 |
| SMILES | c1cccc2c3cccc4[n]3[Co]35([n]12)([n]1c4cccc1)[n]1ccccc1c1n3[n]2c(c1)c1[n](cccc1)[Co]132([Cl]5)[n]2ccccc2c2cccc([n]12)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Protonation Equilibrium and Hydrogen Production by a Dinuclear Cobalt-Hydride Complex Reduced by Cobaltocene with Trifluoroacetic Acid |
| Authors of publication | Sukanta Mandal; Shinya Shikano; Yusuke Yamada; Yong-Min Lee; Wonwoo Nam; Antoni Llobet; Shunichi Fukuzumi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 15294 - 15297 |
| a | 21.1248 ± 0.0002 Å |
| b | 18.6833 ± 0.0002 Å |
| c | 12.3421 ± 0.0001 Å |
| α | 90° |
| β | 113.109 ± 0.001° |
| γ | 90° |
| Cell volume | 4480.33 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120935.cif |
| 178986 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09. |
4120935.cif |
| 107044 | 2014-03-17 | cif/ Adding structures of 4120935 via cif-deposit CGI script. |
4120935.cif |
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Users of the data should acknowledge the original authors of the
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