Information card for entry 7031294

Structure parameters

• Formula: C26 H28 Cl N3 Ru
• Calculated formula: C26 H28 Cl N3 Ru
• SMILES: [Ru]123456(Cl)(c7n(n[n+](c7c7ccccc7)C)Cc7c1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)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: 6.5553 ± 0.0003 Å
• b: 12.2056 ± 0.0006 Å
• c: 15.7841 ± 0.0011 Å
• α: 69.259 ± 0.004°
• β: 83.419 ± 0.004°
• γ: 85.39 ± 0.003°
• Cell volume: 1172.2 ± 0.12 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No