Information card for entry 4325470

Structure parameters

• Formula: C37 H27 Ir N4 O2
• Calculated formula: C37 H27 Ir N4 O2
• SMILES: [Ir]123(Oc4ccccc4c4oc5ccccc5[n]14)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.N#CC
• Title of publication: Phosphorescent Iridium(III) Complex with an N^O Ligand as a Hg2±Selective Chemodosimeter and Logic Gate
• Authors of publication: Yi Liu; Meiyi Li; Qiang Zhao; Huazhou Wu; Kewei Huang; Fuyou Li
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5969 - 5977
• a: 8.9186 ± 0.0009 Å
• b: 10.4896 ± 0.001 Å
• c: 16.9431 ± 0.0016 Å
• α: 103.388 ± 0.002°
• β: 97.092 ± 0.002°
• γ: 106.612 ± 0.002°
• Cell volume: 1446.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No