Information card for entry 7221879

Structure parameters

• Formula: C41 H26 Ir N5 S2
• Calculated formula: C41 H26 Ir N5 S2
• SMILES: [Ir]123([S]=C(S1)n1c4ccccc4c4c1cccc4)([n]1cnc4ccccc4c1c1ccccc21)[n]1c(c2c3cccc2)c2c(nc1)cccc2
• Title of publication: Phosphorescent chemosensor for Hg2+ based on iridium(III) complex coordinated with 4-phenylquinazoline and carbazole dithiocarbamate
• Authors of publication: Mei, Qunbo; Shi, Yujie; Hua, Qingfang; tong, bihai
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.4807 ± 0.0013 Å
• b: 12.922 ± 0.0014 Å
• c: 13.0863 ± 0.0015 Å
• α: 64.329 ± 0.001°
• β: 75.109 ± 0.001°
• γ: 74.173 ± 0.001°
• Cell volume: 1661.7 ± 0.3 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: 0.0292
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No