Information card for entry 7020899

Structure parameters

• Formula: C28 H32 Cl3 N3 Ru
• Calculated formula: C28 H32 Cl3 N3 Ru
• SMILES: [Ru]123456(Cl)(c7ccccc7c7n(n[n+](c17)c1c(cccc1C)C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.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: 10.8748 ± 0.0003 Å
• b: 9.40475 ± 0.00019 Å
• c: 26.8586 ± 0.0006 Å
• α: 90°
• β: 94.1936 ± 0.0007°
• γ: 90°
• Cell volume: 2739.6 ± 0.11 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 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: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No