Information card for entry 4078658

Structure parameters

• Formula: C19 H19 Cl N2 Ru S2
• Calculated formula: C19 H19 Cl N2 Ru S2
• SMILES: [Ru]12345(Cl)(N(c6c(N1)c(SC)ccc6)c1ccccc1SC)[cH]1[cH]3[cH]4[cH]2[cH]51
• Title of publication: Comparative Study onortho-C‒H vsortho-C‒X (X = C, Cl, S) Bond Activation inortho-Caromatic‒N Bond Fusion in Substituted Anilines Using Ruthenium(II) Mediators: Isolation and Characterization of Unusual Ru2Complexes
• Authors of publication: Mandal, Sutanuva; Samanta, Subhas; Mondal, Tapan K.; Goswami, Sreebrata
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5282
• a: 9.4222 ± 0.0011 Å
• b: 10.7102 ± 0.0012 Å
• c: 11.1569 ± 0.0014 Å
• α: 64.183 ± 0.002°
• β: 85.266 ± 0.002°
• γ: 72.337 ± 0.002°
• Cell volume: 964.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No