Information card for entry 7014564

Structure parameters

• Formula: C62 H52 F12 N4 O8 Ru2
• Calculated formula: C62 H52 F12 N4 O8 Ru2
• SMILES: C1(c2c(F)cc(F)c(F)c2)=[O][Ru]234([Ru]([N](C)(C)c5ccc(cc5)Cc5ccc(N(C)C)cc5)(O1)([O]=C(c1cc(c(cc1F)F)F)O3)(OC(c1cc(c(cc1F)F)F)=[O]2)[O]=C(c1c(F)cc(F)c(F)c1)O4)[N](C)(C)c1ccc(cc1)Cc1ccc(N(C)C)cc1
• Title of publication: Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands.
• Authors of publication: Miyasaka, Hitoshi; Motokawa, Natsuko; Atsuumi, Ryo; Kamo, Hiromichi; Asai, Yuichiro; Yamashita, Masahiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 673 - 682
• a: 9.172 ± 0.004 Å
• b: 28.238 ± 0.012 Å
• c: 11.634 ± 0.006 Å
• α: 90°
• β: 104.482 ± 0.009°
• γ: 90°
• Cell volume: 2917 ± 2 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No