Information card for entry 7715881

Structure parameters

• Formula: C37 H36 Cl Ir N5 O2.5
• Calculated formula: C36 H29 Cl Ir N5
• SMILES: [Ir]123([n]4c(c5[n]2cccc5)[nH]c2c4cc(C)c(c2)C)([n]2c(cccc2)c2c3cccc2)[n]2ccccc2c2c1cccc2.[Cl-].[Cl-]
• Title of publication: Experimental and theoretical studies of pH-responsive iridium(III) complexes of azole and N-heterocyclic carbene ligands.
• Authors of publication: Hashemzadeh, Tahmineh; Christofferson, Andrew J.; White, Keith F.; Barnard, Peter J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 8478 - 8493
• a: 28.0735 ± 0.0004 Å
• b: 28.0735 ± 0.0004 Å
• c: 8.9606 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7062 ± 0.2 ų
• Cell temperature: 149.98 ± 0.1 K
• Ambient diffraction temperature: 149.98 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 117
• Hermann-Mauguin space group symbol: P -4 b 2
• Hall space group symbol: P -4 -2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No