Information card for entry 4135562

Structure parameters

• Formula: C44.83 H29.67 Cl2.67 N3 Ni O
• Calculated formula: C44.8333 H29.6666 Cl2.6666 N3 Ni O
• Title of publication: Identification of Single-Atom Ni Site Active toward Electrochemical CO₂ Conversion to CO.
• Authors of publication: Kim, Haesol; Shin, Dongyup; Yang, Woojin; Won, Da Hye; Oh, Hyung-Suk; Chung, Min Wook; Jeong, Donghyuk; Kim, Sun Hee; Chae, Keun Hwa; Ryu, Ji Yeon; Lee, Junseong; Cho, Sung June; Seo, Jiwon; Kim, Hyungjun; Choi, Chang Hyuck
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 925 - 933
• a: 12.0656 ± 0.0005 Å
• b: 21.6889 ± 0.0009 Å
• c: 14.4031 ± 0.0006 Å
• α: 90°
• β: 102.949 ± 0.002°
• γ: 90°
• Cell volume: 3673.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No