Information card for entry 4512815

Structure parameters

• 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 ų
• 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