Information card for entry 7713725

Structure parameters

• Formula: C21 H22 Cl F6 Ir N3 O P S
• Calculated formula: C21 H22 Cl F6 Ir N3 O P S
• SMILES: [Ir]12345(Cl)([n]6nc(sc6c6[n]1cccc6)c1occc1)[c]1([c]2([c]3([c]4([c]51C)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: 12.5825 ± 0.0005 Å
• b: 12.3006 ± 0.0003 Å
• c: 15.4471 ± 0.0006 Å
• α: 90°
• β: 90.752 ± 0.003°
• γ: 90°
• Cell volume: 2390.58 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No