Information card for entry 4301983

Structure parameters

• Formula: C54 H68 Cl2 N8 O2 Ru2 S2
• Calculated formula: C54 H68 Cl2 N8 O2 Ru2 S2
• SMILES: c12c(C(C)(C)C)cc(cc2C=[N]2[Ru]34(O1)([N]#CC)([Ru]15([N](=Cc6c(c(cc(c6)C(C)(C)C)C(C)(C)C)O1)c1ccccc1[S]45)([N]#CC)([S]3c1c2cccc1)Cl)Cl)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Trivalent Iron and Ruthenium Complexes with a Redox Noninnocent (2-Mercaptophenylimino)-methyl-4,6-di-tert-butylphenolate(2-) Ligand
• Authors of publication: Nabarun Roy; Stephen Sproules; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3783 - 3791
• a: 9.6523 ± 0.0003 Å
• b: 10.2887 ± 0.0003 Å
• c: 14.3769 ± 0.0005 Å
• α: 98.765 ± 0.003°
• β: 91.933 ± 0.003°
• γ: 97.159 ± 0.003°
• Cell volume: 1398.06 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No