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Information card for entry 4343388
Preview
Coordinates | 4343388.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H96 B F4 N4 Ni P4 |
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Calculated formula | C48 H96 B F4 N4 Ni P4 |
SMILES | [B](F)(F)(F)[F-].C1(CCCCC1)[P]12CN(C[P](C3CCCCC3)(CN(C1)C(C)(C)C)[Ni]12[P]2(C3CCCCC3)CN(C[P]1(C1CCCCC1)CN(C2)C(C)(C)C)C(C)(C)C)C(C)(C)C |
Title of publication | X-ray Crystallographic, Multifrequency Electron Paramagnetic Resonance, and Density Functional Theory Characterization of the Ni(P(Cy)2N(tBu)2)2(n+) Hydrogen Oxidation Catalyst in the Ni(I) Oxidation State. |
Authors of publication | Niklas, Jens; Westwood, Mark; Mardis, Kristy L.; Brown, Tiara L.; Pitts-McCoy, Anthony M; Hopkins, Michael D.; Poluektov, Oleg G. |
Journal of publication | Inorganic chemistry |
Year of publication | 2015 |
Journal volume | 54 |
Journal issue | 13 |
Pages of publication | 6226 - 6234 |
a | 22.729 ± 0.006 Å |
b | 11.661 ± 0.003 Å |
c | 20.503 ± 0.006 Å |
α | 90° |
β | 104.225 ± 0.007° |
γ | 90° |
Cell volume | 5268 ± 2 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 | 0.0532 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0698 |
Weighted residual factors for all reflections included in the refinement | 0.0774 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4343388.html
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Users of the data should acknowledge the original authors of the
structural data.