Information card for entry 1564748

Structure parameters

• Formula: C29 H28 F4 Ir N4 O2 S
• Calculated formula: C29 H28 F4 Ir N4 O2 S
• SMILES: [Ir]123(Sc4c(F)c(F)cc(F)c4F)(=C4N(C5C(=O)N(C(=O)N(C=5N4C)C)C)Cc4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Synthesis of theophylline-based iridium(I) N-heterocyclic carbene complexes including fluorinated-thiophenolate ligands. Preliminary evaluation of their in vitro anticancer activity
• Authors of publication: Eslava-Gonzalez, Itzel; Valdés, Hugo; Teresa Ramírez-Apan, María; Hernandez-Ortega, Simón; Rosario Zermeño-Ortega, Miriam; Avila-Sorrosa, Alcives; Morales-Morales, David
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119588
• a: 7.3026 ± 0.0004 Å
• b: 9.4501 ± 0.0005 Å
• c: 20.9232 ± 0.001 Å
• α: 78.7458 ± 0.0014°
• β: 86.3229 ± 0.0014°
• γ: 77.6856 ± 0.0014°
• Cell volume: 1383.19 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No