Information card for entry 4123034

Structure parameters

• Formula: C23 H26 Ce N7 Ni O13
• Calculated formula: C23 H26 Ce N7 Ni O13
• SMILES: [Ce]123456([O]7[Ni]89([O]1c1c(C=[N]8CCC[N]9=Cc%10c7c([O]2C)ccc%10)cccc1[O]3C)([N]#CC)[N]#CC)(ON(=[O]4)=O)(ON(=[O]5)=O)ON(=[O]6)=O
• Title of publication: Structure, Bonding, and Catalytic Activity of Monodisperse, Transition-Metal-Substituted CeO2 Nanoparticles.
• Authors of publication: Elias, Joseph S.; Risch, Marcel; Giordano, Livia; Mansour, Azzam N.; Shao-Horn, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141126140831004
• a: 9.7345 ± 0.0007 Å
• b: 17.2662 ± 0.0012 Å
• c: 18.0756 ± 0.0012 Å
• α: 90°
• β: 91.003 ± 0.001°
• γ: 90°
• Cell volume: 3037.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0199
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0425
• 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