Information card for entry 4343388

Structure parameters

• Formula: C48 H96 B F4 N4 Ni P4
• 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 ų
• 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