Information card for entry 7031291

Structure parameters

• Formula: C29 H35 Cl N3 Ru
• Calculated formula: C29 H35 Cl N3 Ru
• SMILES: [Ru]123456(Cl)([cH]7[cH]5[c]4([cH]3[cH]2[c]17C(C)C)C)C1N(Cc2c(cc(cc2C)C)C)NN(C=1c1c6cccc1)C
• 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: 7.662 ± 0.001 Å
• b: 12.7401 ± 0.0018 Å
• c: 13.9041 ± 0.0019 Å
• α: 81.785 ± 0.005°
• β: 80.607 ± 0.005°
• γ: 78.793 ± 0.005°
• Cell volume: 1304.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No