Information card for entry 4512816

Structure parameters

• 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 ų
• 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