Information card for entry 7713726

Structure parameters

• Formula: C21 H21 F6 I N3 O P Ru S
• Calculated formula: C21 H21 F6 I N3 O P Ru S
• SMILES: [Ru]123456(I)([n]7nc(sc7c7[n]1cccc7)c1occc1)[c]1([cH]2[cH]4[c]5([cH]6[cH]31)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: 9.1768 ± 0.0002 Å
• b: 10.2321 ± 0.0002 Å
• c: 15.0893 ± 0.0002 Å
• α: 73.27 ± 0.002°
• β: 75.493 ± 0.002°
• γ: 78.754 ± 0.002°
• Cell volume: 1302.03 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No