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Information card for entry 4120000
Preview
| Coordinates | 4120000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H96 N4 Ni P4 |
|---|---|
| Calculated formula | C48 H96 N4 Ni P4 |
| SMILES | [Ni]12([P]3(C4CCCCC4)CN(C(C)(C)C)C[P]1(C1CCCCC1)CN(C(C)(C)C)C3)[P]1(C3CCCCC3)CN(C(C)(C)C)C[P]2(C2CCCCC2)CN(C(C)(C)C)C1 |
| Title of publication | Two Pathways for Electrocatalytic Oxidation of Hydrogen by a Nickel Bis(diphosphine) Complex with Pendant Amines in the Second Coordination Sphere |
| Authors of publication | Jenny Y. Yang; Stuart E. Smith; Tianbiao Liu; William G. Dougherty; Wesley A. Hoffert; W. Scott Kassel; M. Rakowski DuBois; Daniel L. DuBois; R. Morris Bullock |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9700 - 9712 |
| a | 15.1553 ± 0.0009 Å |
| b | 19.2316 ± 0.0011 Å |
| c | 17.9082 ± 0.0011 Å |
| α | 90° |
| β | 93.999 ± 0.002° |
| γ | 90° |
| Cell volume | 5206.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0714 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
4120000.cif |
| 178977 | 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 4/12/00. |
4120000.cif |
| 104863 | 2014-03-11 | cif/ Adding structures of 4120000 via cif-deposit CGI script. |
4120000.cif |
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Users of the data should acknowledge the original authors of the
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