Information card for entry 4345140

Structure parameters

• Chemical name: [Chlorido(methyl-2''-(4-(2'-kC)-phenyl-(3-kN)-1,2,3-triazol-1-yl)acetato) (n6-p-cymene)ruthenium(II)]
• Formula: C21 H24 Cl N3 O2 Ru
• Calculated formula: C21 H24 Cl N3 O2 Ru
• SMILES: [Ru]123456(Cl)([n]7nn(cc7c7c1cccc7)CC(=O)OC)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
• Title of publication: Introducing the 4-Phenyl-1,2,3-Triazole Moiety as a Versatile Scaffold for the Development of Cytotoxic Ruthenium(II) and Osmium(II) Arene Cyclometalates.
• Authors of publication: Riedl, Christoph A.; Flocke, Lea S.; Hejl, Michaela; Roller, Alexander; Klose, Matthias H. M.; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 528 - 541
• a: 9.8442 ± 0.0003 Å
• b: 9.9364 ± 0.0003 Å
• c: 11.6969 ± 0.0005 Å
• α: 71.607 ± 0.001°
• β: 72.9617 ± 0.0014°
• γ: 88.0034 ± 0.001°
• Cell volume: 1035.95 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No