Information card for entry 1552309

Structure parameters

• Formula: C23 H24 F3 N2 Na Ni O9 S
• Calculated formula: C23 H24 F3 N2 Na Ni O9 S
• SMILES: [Ni]123[O]4[Na]567([O]1c1c8[O]5CCOCC[O]7CC[O]6c6c4c(C=[N]2CC[N]3=Cc1ccc8)ccc6)OS(=O)(=O)C(F)(F)F
• Title of publication: Installation of Internal Electric Fields by Non-Redox Active Cations in Transition Metal Complexes
• Authors of publication: Kang, Kevin; Fuller, Jack; Reath, Alexander H.; Ziller, Joseph W.; Alexandrova, Anastassia; Yang, Jenny Y.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.1543 ± 0.0008 Å
• b: 16.514 ± 0.002 Å
• c: 16.9255 ± 0.0016 Å
• α: 90°
• β: 101.501 ± 0.002°
• γ: 90°
• Cell volume: 2507.3 ± 0.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 8
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No