Information card for entry 4078656

Structure parameters

• Formula: C17 H13 Cl3 N2 Ru
• Calculated formula: C17 H13 Cl3 N2 Ru
• SMILES: [Ru]12345(Cl)(Nc6c(Cl)cccc6N1c1ccccc1Cl)[cH]1[cH]2[cH]3[cH]4[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: 20.932 ± 0.004 Å
• b: 7.503 ± 0.0017 Å
• c: 20.915 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3284.8 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No