Information card for entry 2241118

Structure parameters

• Chemical name: (μ-4-Hydroxybenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis(μ-phenylmethanethiolato-κ^2^<i>S</i>:<i>S</i>)bis[(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] tetrafluoridoborate
• Formula: C40 H47 B F4 O Ru2 S3
• Calculated formula: C40 H47 B F4 O Ru2 S3
• SMILES: [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]1723456[S](c2ccc(cc2)O)[Ru]23456([c]8([cH]2[cH]3[c]4([cH]5[cH]68)C)C(C)C)([S]1Cc1ccccc1)[S]7Cc1ccccc1)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Crystal structure of (μ-4-hydroxybenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis(μ-phenylmethanethiolato-κ^2^<i>S</i>:<i>S</i>)bis[(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] tetrafluoridoborate
• Authors of publication: Stíbal, David; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1174 - 1176
• a: 15.4807 ± 0.001 Å
• b: 14.3435 ± 0.0011 Å
• c: 17.7605 ± 0.001 Å
• α: 90°
• β: 99.435 ± 0.005°
• γ: 90°
• Cell volume: 3890.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes