Information card for entry 1554615

Structure parameters

• Common name: Ni(TAPPy)2
• Formula: C24 H20 N10 Ni
• Calculated formula: C24 H20 N10 Ni
• SMILES: [Ni]12(NC(=NC(=[NH]1)c1ccccn1)c1ccccn1)NC(=NC(=[NH]2)c1ccccn1)c1ccccn1
• Title of publication: Ligand-centered electrochemical processes enable CO2 reduction with a nickel bis(triazapentadienyl) complex
• Authors of publication: Dubrawski, Zachary; Heidebrecht, Joshua; Puerta Lombardi, Braulio M.; Hyla, Alexander S.; Willkomm, Janina; Radford, Chase L.; Lin, Jian-Bin; Welch, Gregory C.; Ponnurangam, Sathish; Roesler, Roland; Prokopchuk, Demyan E.; Piers, Warren E.
• Journal of publication: Sustainable Energy & Fuels
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1172
• a: 7.7492 ± 0.0013 Å
• b: 16.392 ± 0.002 Å
• c: 8.8505 ± 0.0014 Å
• α: 90°
• β: 101.096 ± 0.006°
• γ: 90°
• Cell volume: 1103.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No