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Information card for entry 1515998
Preview
| Coordinates | 1515998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [C34H37CoN5P2]2[BF4] |
|---|---|
| Formula | C34 H37 B2 Co F8 N5 P2 |
| Calculated formula | C34 H37 B2 Co F8 N5 P2 |
| SMILES | c1ccccc1[P]12CN(c3ccccc3)C[P](c3ccccc3)(CN(c3ccccc3)C1)[Co]2([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Hydrogen production using cobalt-based molecular catalysts containing a proton relay in the second coordination sphere |
| Authors of publication | Jacobsen, George M.; Yang, Jenny Y.; Twamley, Brendan; Wilson, Aaron D.; Bullock, R. Morris; Rakowski DuBois, M.; DuBois, Daniel L. |
| Journal of publication | Energy & Environmental Science |
| Year of publication | 2008 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 167 |
| a | 10.0584 ± 0.0004 Å |
| b | 20.1715 ± 0.0007 Å |
| c | 17.605 ± 0.0006 Å |
| α | 90° |
| β | 93.102 ± 0.001° |
| γ | 90° |
| Cell volume | 3566.7 ± 0.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515998.cif |
| 176729 | 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. |
1515998.cif |
| 113068 | 2014-05-08 | cif/ Adding structures of 1515997, 1515998 via cif-deposit CGI script. |
1515998.cif |
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Users of the data should acknowledge the original authors of the
structural data.