Information card for entry 7116426

Structure parameters

• Formula: C39 H39 Ir N2 O2 S2
• Calculated formula: C39 H39 Ir N2 O2 S2
• SMILES: c12c(cccc1)[n]1c(c3c(cc(cc3)C(C)(C)C)[Ir]341(c1c(c5[n]3c3c(cccc3)s5)ccc(c1)C(C)(C)C)[O]=C(C=C(C)O4)C)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: 13.4876 ± 0.0004 Å
• b: 18.3802 ± 0.0006 Å
• c: 27.8072 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6893.5 ± 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: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No