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Information card for entry 4512815
Preview
| Coordinates | 4512815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ni(7PPh2NDPM1)2](BF4)2 |
|---|---|
| Formula | C58 H58 B2 F8 N2 Ni P4 |
| Calculated formula | C58 H58 B2 F8 N2 Ni P4 |
| SMILES | [B](F)(F)(F)[F-].C1N(C[P@]2(CC[P@]1(c1ccccc1)[Ni]12[P@]2(CN(C[P@@]1(CC2)c1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | Electrocatalytic Hydrogen Production by [Ni(7PPh2NH)2]2+: Removing the Distinction Between Endo- and Exo-Protonation Sites |
| Authors of publication | Brown, Houston J. S.; Wiese, Stefan; Roberts, John A. S.; Bullock, R. Morris; Helm, Monte L. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 2116 |
| a | 9.2602 ± 0.0007 Å |
| b | 20.7179 ± 0.0014 Å |
| c | 14.2353 ± 0.0011 Å |
| α | 90° |
| β | 97.2 ± 0.002° |
| γ | 90° |
| Cell volume | 2709.5 ± 0.3 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 | 0.085 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179676 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512815.cif |
| 134720 | 2015-04-04 | cif/ Updating files of 4512815, 4512816 Original log message: Adding full bibliography for 4512815--4512816.cif. |
4512815.cif |
| 133010 | 2015-03-05 | cif/ Adding structures of 4512815, 4512816 via cif-deposit CGI script. |
4512815.cif |
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