Information card for entry 7020898

Structure parameters

• Formula: C29 H35 Cl6 N3 Ru
• Calculated formula: C29 H35 Cl6 N3 Ru
• SMILES: [Ru]12345(Cl)(Cl)(c6n(n[n+](c6c6ccccc6)C)c6c(cccc6C)C)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C.ClCCl.ClCCl
• Title of publication: Position-selective intramolecular aromatic C-H bond activation of 1,2,3-triazol-5-ylidene (tzNHC) ligands in (p-cymene)ruthenium(ii) complexes.
• Authors of publication: Ogata, Kenichi; Inomata, Sayuri; Fukuzawa, Shin-Ichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2362 - 2365
• a: 22.43 ± 0.005 Å
• b: 13.091 ± 0.003 Å
• c: 23.693 ± 0.005 Å
• α: 90°
• β: 112.035 ± 0.003°
• γ: 90°
• Cell volume: 6449 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No