Information card for entry 7704863

Structure parameters

• Formula: C27 H26 Cl3 Ir N4
• Calculated formula: C27 H26 Cl3 Ir N4
• SMILES: [Ir]1234(Cl)(Cl)([n]5ccc(n6nnc(c6)c6ccccc6)c6ccc(Cl)cc56)[c]5([c]1([c]2([c]3([c]45C)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: 7.9369 ± 0.0005 Å
• b: 22.7369 ± 0.0014 Å
• c: 28.4099 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5126.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No