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Information card for entry 4512816
Preview
| Coordinates | 4512816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H44 B2 Cl4 F14 N2 Ni O4 P4 |
|---|---|
| Calculated formula | C38 H44 B2 Cl4 F14 N2 Ni O4 P4 |
| SMILES | [Ni]12([P@]3(CNC[P@@]1(CC3)c1ccccc1)c1ccccc1)([P@@]1(C[NH2+]C[P@]2(CC1)c1ccccc1)c1ccccc1)OC(=O)C(F)(F)F.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(Cl)Cl.C(=O)(C(F)(F)F)O.C(Cl)Cl |
| 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 | 10.3197 ± 0.0002 Å |
| b | 13.2465 ± 0.0003 Å |
| c | 19.7249 ± 0.0005 Å |
| α | 94.91 ± 0.001° |
| β | 101.046 ± 0.001° |
| γ | 109.554 ± 0.001° |
| Cell volume | 2460.92 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1214 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1828 |
| Weighted residual factors for all reflections included in the refinement | 0.2114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
4512816.cif |
| 134720 | 2015-04-04 | cif/ Updating files of 4512815, 4512816 Original log message: Adding full bibliography for 4512815--4512816.cif. |
4512816.cif |
| 133010 | 2015-03-05 | cif/ Adding structures of 4512815, 4512816 via cif-deposit CGI script. |
4512816.cif |
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Users of the data should acknowledge the original authors of the
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