Information card for entry 4083295

Structure parameters

• Formula: C25 H26 B Br Cl4 F4 N4 Ru
• Calculated formula: C25 H26 B Br Cl4 F4 N4 Ru
• SMILES: [Ru]123456(c7c(c8cccc[n]18)[n+](nn7c1ccc(Br)cc1)C)(Cl)[c]1(C(C)C)[cH]4[cH]5[c]3([cH]2[cH]61)C.ClC(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Exploring the Scope of Pyridyl- and Picolyl-Functionalized 1,2,3-Triazol-5-ylidenes in Bidentate Coordination to Ruthenium(II) Cymene Chloride Complexes
• Authors of publication: Bolje, Aljoša; Hohloch, Stephan; Urankar, Damijana; Pevec, Andrej; Gazvoda, Martin; Sarkar, Biprajit; Košmrlj, Janez
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2588
• a: 9.2541 ± 0.0019 Å
• b: 16.239 ± 0.003 Å
• c: 20.019 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3008.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No