Information card for entry 7715879

Structure parameters

• Formula: C40 H36 Cl Ir N6 O
• Calculated formula: C40 H36 Cl Ir N6 O
• SMILES: [Ir]123([n]4c(cccc4)c4[n]1cccc4)([n]1c([nH]c4c1cccc4)c1c2cccc1)[n]1c([nH]c2c1cccc2)c1c3cccc1.[Cl-].O(CC)CC
• 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: 17.64348 ± 0.00009 Å
• b: 8.6604 ± 0.00004 Å
• c: 22.95688 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3507.8 ± 0.03 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No