Information card for entry 7713994

Structure parameters

• Common name: complex A
• Formula: C35 H28 Cl4 Ir N3 O
• Calculated formula: C35 H28 Cl4 Ir N3 O
• SMILES: [Ir]123(Oc4ccccc4c4[n]1cccc4)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.ClCCl.ClCCl
• Title of publication: Unexpected reactivity of cyclometalated iridium(III) dimers. Direct synthesis of a mononuclear luminescent complex
• Authors of publication: Tu, Jing; Veclani, Daniele; Monti, Filippo; Mazzanti, Andrea; Sambri, Letizia; Armaroli, Nicola; Baschieri, Andrea
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.884 ± 0.003 Å
• b: 11.985 ± 0.003 Å
• c: 14.161 ± 0.003 Å
• α: 67.451 ± 0.005°
• β: 86.387 ± 0.005°
• γ: 79.182 ± 0.005°
• Cell volume: 1675.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No