Information card for entry 4082792

Structure parameters

• Common name: Dichlorido(η^6^-p-cymene)(tioconazole)ruthenium(II)
• Chemical name: Dichlorido(η^6^-p-isopropyltoluene)(1-(2-((2-chlorothiophen-3-yl)methoxy)- 2-(2,4-dichlorophenyl)ethyl)-1H-imidazole)ruthenium(II)
• Formula: C26 H27 Cl5 N2 O Ru S
• Calculated formula: C26 H27 Cl5 N2 O Ru S
• SMILES: [Ru]12345(Cl)(Cl)([n]6cn(CC(OCc7c(Cl)scc7)c7ccc(Cl)cc7Cl)cc6)[cH]6[cH]5[c]4([cH]2[cH]3[c]16C(C)C)C
• Title of publication: Synthesis and Biological Evaluation of Organoruthenium Complexes with Azole Antifungal Agents. First Crystal Structure of a Tioconazole Metal Complex
• Authors of publication: Kljun, Jakob; Scott, Antony James; Lanišnik Rižner, Tea; Keiser, Jennifer; Turel, Iztok
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1594
• a: 11.7745 ± 0.0005 Å
• b: 12.8453 ± 0.0003 Å
• c: 12.8472 ± 0.0006 Å
• α: 87.549 ± 0.003°
• β: 71.069 ± 0.004°
• γ: 64.034 ± 0.003°
• Cell volume: 1641.16 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No