Information card for entry 7715878

Structure parameters

• Formula: C44 H41 Cl Ir N6 O1.5
• Calculated formula: C38 H26 Cl Ir N6
• SMILES: [Ir]123([n]4c([nH]c5c4cccc5)c4ccccc24)([n]2c([nH]c4ccccc24)c2c3cccc2)[n]2c3c4[n]1cccc4ccc3ccc2.[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: 25.9468 ± 0.0006 Å
• b: 13.8283 ± 0.0002 Å
• c: 24.2672 ± 0.0005 Å
• α: 90°
• β: 112.536 ± 0.003°
• γ: 90°
• Cell volume: 8042.2 ± 0.3 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No