Information card for entry 7715882

Structure parameters

• Formula: C32 H27 Cl Ir N7
• Calculated formula: C32 H27 Cl Ir N7
• SMILES: [Ir]123([n]4c(c5c1cccc5)cccc4)([n]1ccccc1N1N=CN(C=31)C)[n]1ccccc1c1c2cccc1.[Cl-].C(#N)C
• 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: 8.6419 ± 0.0001 Å
• b: 32.2748 ± 0.0005 Å
• c: 10.5786 ± 0.0002 Å
• α: 90°
• β: 99.392 ± 0.002°
• γ: 90°
• Cell volume: 2910.98 ± 0.08 ų
• Cell temperature: 180 ± 40 K
• Ambient diffraction temperature: 180 ± 40 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No