Information card for entry 4322360

Structure parameters

• Formula: C194 H218 B4 N16 Ru2 S6
• Calculated formula: C194 H218 B4 N16 Ru2 S6
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[N]23CC[N]45CC[N]61Cc1c([S]7[Ru]8356[S](c3c(C2)ccc(c3)C(C)(C)C)[S]2c3c(C[N]56CC[N]9%10CC[N]%11(CC5)Cc5c([S]([S]8c8c(C4)ccc(c8)C(C)(C)C)[Ru]26%10%11[S]7c2c(C9)ccc(c2)C(C)(C)C)cc(cc5)C(C)(C)C)ccc(c3)C(C)(C)C)cc(cc1)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Redox Chemistry of (1,4,7-Tris(4-tert-butyl-2-mercaptobenzyl)-1,4,7- triazacyclononane)ruthenium(III), [RuIIIL]: Synthesis and Characterization of [RuII2(L-L)](BPh4)4.10CH3CN and [LRuRuRuL](PF6)2.H2O
• Authors of publication: Belén Albela; Eberhard Bothe; Oliver Brosch; Katsura Mochizuki; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5131 - 5138
• a: 28.734 ± 0.005 Å
• b: 16.347 ± 0.003 Å
• c: 37.986 ± 0.007 Å
• α: 90°
• β: 102.35 ± 0.02°
• γ: 90°
• Cell volume: 17430 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.0965
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No