Information card for entry 7704862

Structure parameters

• Formula: C27 H25 Cl2 Ir N4
• Calculated formula: C27 H25 Cl2 Ir N4
• SMILES: [Ir]12345(Cl)([n]6nn(cc6c6c1cccc6)c1ccnc6cc(Cl)ccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Quinoline-triazole half-sandwich iridium(III) complexes: synthesis, antiplasmodial activity and preliminary transfer hydrogenation studies.
• Authors of publication: Melis, Diana R.; Barnett, Christopher B.; Wiesner, Lubbe; Nordlander, Ebbe; Smith, Gregory S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 33
• Pages of publication: 11543 - 11555
• a: 12.6578 ± 0.0013 Å
• b: 7.9469 ± 0.0009 Å
• c: 24.6 ± 0.003 Å
• α: 90°
• β: 97.192 ± 0.003°
• γ: 90°
• Cell volume: 2455.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No