Information card for entry 7715880

Structure parameters

• Formula: C34 H29 Cl Ir N5 O2
• Calculated formula: C34 H29 Cl Ir N5 O2
• SMILES: [Ir]123([n]4ccccc4c4[n]1c1ccccc1[nH]4)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.[Cl-].O.O
• 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: 9.2393 ± 0.0002 Å
• b: 28.2368 ± 0.0003 Å
• c: 16.1627 ± 0.0004 Å
• α: 90°
• β: 132.839 ± 0.004°
• γ: 90°
• Cell volume: 3091.9 ± 0.2 ų
• Cell temperature: 159 ± 40 K
• Ambient diffraction temperature: 160 ± 40 K
• Number of distinct elements: 6
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No