Information card for entry 7033965

Structure parameters

• Common name: corpyIrppz2
• Formula: C44 H28 Cl2 Ir N5
• Calculated formula: C44 H28 Cl2 Ir N5
• SMILES: c1ccn2c3ccccc3[Ir]34(c5ccccc5n5ccc[n]35)(c3c(c5cccc[n]45)c4c5c6c3ccc3c6c6c5c(cc4)ccc6cc3)[n]12.C(Cl)Cl
• Title of publication: Synthesis and characterization of phosphorescent platinum and iridium complexes with cyclometalated corannulene.
• Authors of publication: Facendola, John W.; Seifrid, Martin; Siegel, Jay; Djurovich, Peter I.; Thompson, Mark E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8456 - 8466
• a: 10.6157 ± 0.0008 Å
• b: 13.0592 ± 0.001 Å
• c: 13.6102 ± 0.001 Å
• α: 110.638 ± 0.001°
• β: 104.578 ± 0.0011°
• γ: 91.246 ± 0.0011°
• Cell volume: 1696.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No