Information card for entry 7713724

Structure parameters

• Formula: C21 H21 Cl F6 N3 O P Ru S
• Calculated formula: C21 H21 Cl F6 N3 O P Ru S
• SMILES: [Ru]123456(Cl)([n]7nc(sc7c7[n]1cccc7)c1occc1)[cH]1[c]2([cH]3[cH]4[c]5([cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Impact of central atom and halido ligand on structure, antiproliferative activity and selectivity of half-sandwich Ru(II) and Ir(III) complexes with a 1,3,4-thiadiazole-based ligand.
• Authors of publication: Křikavová, Radka; Romanovová, Michaela; Jendželovská, Zuzana; Majerník, Martin; Masaryk, Lukáš; Zoufalý, Pavel; Milde, David; Moncol, Jan; Herchel, Radovan; Jedželovský, Rastislav; Nemec, Ivan
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.8814 ± 0.0006 Å
• b: 22.8613 ± 0.0013 Å
• c: 12.7791 ± 0.0009 Å
• α: 90°
• β: 109.276 ± 0.005°
• γ: 90°
• Cell volume: 2449.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No