Information card for entry 4082793

Structure parameters

• Common name: Chlorido(η^6^-p-cymene)bis(clotrimazole)ruthenium(II) hexafluoridophosphate bisdichloromethane solvate
• Chemical name: Chlorido(η^6^-p-isopropyltoluene)bis(1-((2-chlorophenyl)diphenylmethyl)-1H-imidazole) ruthenium(II) hexafluoridophosphate bisdichloromethane solvate
• Formula: C56 H52 Cl7 F6 N4 P Ru
• Calculated formula: C56 H52 Cl7 F6 N4 P Ru
• SMILES: [Ru]12345(Cl)([n]6cn(C(c7ccccc7)(c7ccccc7)c7ccccc7Cl)cc6)([n]6ccn(c6)C(c6ccccc6)(c6ccccc6)c6c(Cl)cccc6)[c]6([cH]2[cH]1[c]4(C(C)C)[cH]5[cH]36)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• 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: 10.4014 ± 0.0004 Å
• b: 12.1153 ± 0.0004 Å
• c: 22.9648 ± 0.0007 Å
• α: 82.524 ± 0.003°
• β: 89.344 ± 0.003°
• γ: 80.14 ± 0.003°
• Cell volume: 2826.78 ± 0.17 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: 0.1473
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No