Information card for entry 7116427

Structure parameters

• Formula: C60 H65 Cl2 Ir N2 O2 S2
• Calculated formula: C60 H65 Cl2 Ir N2 O2 S2
• Title of publication: Small molecular neutral microcrystalline iridium(III) complexes as promising molecular oxygen sensors
• Authors of publication: Ming Li; Baozhan Zheng; Daibing Luo; Huiqin Sun; Ning Wang; Yan Huang; Jun Dai; Dan Xiao; Shi-Jian Su; Zhiyun Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1926
• a: 12.8835 ± 0.0003 Å
• b: 14.7285 ± 0.0004 Å
• c: 16.0114 ± 0.0004 Å
• α: 103.949 ± 0.002°
• β: 93.493 ± 0.002°
• γ: 103.298 ± 0.002°
• Cell volume: 2847.71 ± 0.13 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No