Information card for entry 7703830

Structure parameters

• Formula: C48 H34 Cl3 Ir N3 O3 P S2
• Calculated formula: C48 H34 Cl3 Ir N3 O3 P S2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2cc(n2c5ccccc5c5ccccc25)cc4)cccc1)[n]1ccccc1c1sc2c(P(=O)(c4c2scc4)c2ccccc2)c31.ClC(Cl)Cl
• Title of publication: Iridium(iii) complexes with the dithieno[3,2-b:2',3'-d]phosphole oxide group and their high optical power limiting performances.
• Authors of publication: Liu, Zhao; Xu, Yanmin; Yue, Ling; Li, Ming; Yang, Xiaolong; Sun, Yuanhui; Yan, Lihe; Zhou, Guijiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 4967 - 4976
• a: 11.473 ± 0.009 Å
• b: 12.935 ± 0.01 Å
• c: 16.291 ± 0.013 Å
• α: 68.059 ± 0.01°
• β: 74.282 ± 0.01°
• γ: 84.609 ± 0.01°
• Cell volume: 2159 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No