Information card for entry 1554614

Structure parameters

• Common name: KTAPPy
• Formula: C36 H44 K2 N10 O3
• Calculated formula: C36 H44 K2 N10 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: 23.3268 ± 0.0009 Å
• b: 7.362 ± 0.0003 Å
• c: 22.2054 ± 0.0009 Å
• α: 90°
• β: 94.794 ± 0.002°
• γ: 90°
• Cell volume: 3800 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No