Information card for entry 4345142

Structure parameters

• Chemical name: [Chlorido(1-propyl-4-(2'-kC)-phenyl-(3-kN)-1,2,3-triazolato) (n6-p-cymene)ruthenium(II)]
• Formula: C21 H26 Cl N3 Ru
• Calculated formula: C21 H26 Cl N3 Ru
• SMILES: [Ru]123456(Cl)([n]7nn(cc7c7c1cccc7)CCC)[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: 28.0525 ± 0.0015 Å
• b: 28.0525 ± 0.0015 Å
• c: 10.1626 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7997.4 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No