Information card for entry 7037949

Structure parameters

• Chemical name: (?5-pentamethylcyclopentadienyl){ (N1-(7-chloroquinolin-4-yl)-N2-(pyridin-2-ylmethylene)ethane-1,2-diamine)}chloroiridium(III) chloride
• Formula: C27 H36 Cl3 Ir N4 O3
• Calculated formula: C27 H36 Cl3 Ir N4 O3
• SMILES: [Ir]12345(Cl)([n]6ccccc6C=[N]1CCNc1ccnc6cc(Cl)ccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].O.O.O
• Title of publication: Pentamethylcyclopentadienyl-rhodium and iridium complexes containing (N^N and N^O) bound chloroquine analogue ligands: synthesis, characterization and antimalarial properties.
• Authors of publication: Ekengard, Erik; Kumar, Kamlesh; Fogeron, Thibault; de Kock, Carmen; Smith, Peter J.; Haukka, Matti; Monari, Magda; Nordlander, Ebbe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3905 - 3917
• a: 11.5226 ± 0.001 Å
• b: 11.8 ± 0.0009 Å
• c: 12.6405 ± 0.0008 Å
• α: 92.389 ± 0.006°
• β: 98.09 ± 0.006°
• γ: 118.661 ± 0.008°
• Cell volume: 1481.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No