Information card for entry 1554613

Structure parameters

• Common name: [K(crypt)][Ni(TAPPy)2]
• Formula: C22.5 H28 K0.5 N6 Ni0.5 O3
• Calculated formula: C22.5 H28 K0.5 N6 Ni0.5 O3
• 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: 12.9939 ± 0.0011 Å
• b: 13.5751 ± 0.0015 Å
• c: 14.0727 ± 0.0015 Å
• α: 78.667 ± 0.005°
• β: 85.315 ± 0.005°
• γ: 77.907 ± 0.005°
• Cell volume: 2377.8 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No