Information card for entry 7052736

Structure parameters

• Formula: C34 H40 B Cl F4 Fe N2 Ru S
• Calculated formula: C34 H40 B Cl F4 Fe N2 Ru S
• SMILES: [Ru]123456(Cl)([S](CCN7C=1N(C=C7)c1c(cc(cc1C)C)C)[c]17[cH]8[Fe]9%10%11%12%13%141([cH]8[cH]9[cH]7%10)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[cH]1[c]2([cH]3[cH]4[c]5([cH]61)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Rhodium(iii) and ruthenium(ii) complexes of redox-active, chelating N-heterocyclic carbene/thioether ligands
• Authors of publication: Labande, Agnès; Daran, Jean-Claude; Long, Nicholas J.; White, Andrew J. P.; Poli, Rinaldo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2162
• a: 11.882 ± 0.0003 Å
• b: 10.2423 ± 0.0002 Å
• c: 27.51 ± 0.0007 Å
• α: 90°
• β: 94.493 ± 0.002°
• γ: 90°
• Cell volume: 3337.65 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No