Information card for entry 7116428

Structure parameters

• Formula: C31.25 H24 Ir N2 O2.25 S2
• Calculated formula: C31.25 H23.75 Ir N2 O2.25 S2
• SMILES: c12ccccc1[n]1c(c3c(cccc3)[Ir]341(c1ccccc1c1[n]3c3c(cccc3)s1)OC(=CC(C)=[O]4)C)s2.CO
• 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: 18.4383 ± 0.0005 Å
• b: 18.6855 ± 0.0006 Å
• c: 19.9281 ± 0.0006 Å
• α: 107.775 ± 0.003°
• β: 99.052 ± 0.002°
• γ: 117.763 ± 0.003°
• Cell volume: 5407.5 ± 0.4 ų
• Cell temperature: 142.95 ± 0.1 K
• Ambient diffraction temperature: 142.95 ± 0.1 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: 0.0631
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No