Information card for entry 1552308

Structure parameters

• Formula: C50 H56 Ba2 F12 N4 Ni2 O26 S4
• Calculated formula: C50 H56 Ba2 F12 N4 Ni2 O26 S4
• SMILES: [Ba]1234567([OH]C)([O]8CC[O]1CC[O]2CC[O]3c1c2[O]4[Ni]3([N](=Cc4cccc8c84)CC[N]3=Cc2ccc1)[O]58)OS(C(F)(F)F)(=[O]6)=[O][Ba]123456([OH]C)([O]8CC[O]1CC[O]2CC[O]3c1c2[O]4[Ni]3([N](=Cc4cccc8c84)CC[N]3=Cc2ccc1)[O]58)OS(C(F)(F)F)(=[O]6)=[O]7.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(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: 10.0313 ± 0.001 Å
• b: 12.0323 ± 0.0012 Å
• c: 14.3201 ± 0.0014 Å
• α: 80.3583 ± 0.001°
• β: 74.2611 ± 0.0011°
• γ: 79.409 ± 0.0011°
• Cell volume: 1622.6 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No