Information card for entry 7031290

Structure parameters

• Formula: C30 H37 Cl4 N3 Ru
• Calculated formula: C30 H37 Cl4 N3 Ru
• SMILES: [Ru]12345(Cl)(Cl)([c]6([cH]5[cH]4[c]3([cH]2[cH]16)C(C)C)C)c1n(n[n+](c1c1ccccc1)C)Cc1c(cc(cc1C)C)C.ClCCl
• Title of publication: 1,2,3-Triazolylidene ruthenium(ii)(η(6)-arene) complexes: synthesis, metallation and reactivity.
• Authors of publication: Bagh, Bidraha; McKinty, Adam M.; Lough, Alan J.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 12842
• a: 26.7702 ± 0.0011 Å
• b: 12.8893 ± 0.0004 Å
• c: 20.4331 ± 0.0007 Å
• α: 90°
• β: 115.493 ± 0.002°
• γ: 90°
• Cell volume: 6364 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No