Information card for entry 4325469

Structure parameters

• Formula: C35 H24 Ir N3 O S
• Calculated formula: C35 H24 Ir N3 O S
• SMILES: [Ir]123(Oc4c(cccc4)c4sc5c([n]14)cccc5)([n]1ccccc1c1c2cccc1)[n]1ccccc1c1c3cccc1
• 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: 10.892 ± 0.0012 Å
• b: 11.6541 ± 0.0014 Å
• c: 12.0711 ± 0.0016 Å
• α: 75.631 ± 0.008°
• β: 68.776 ± 0.007°
• γ: 71.478 ± 0.008°
• Cell volume: 1338.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No