Information card for entry 4129617

Structure parameters

• Formula: C53 H74 Cl4 F6 Ir4 N4 O11 S2
• Calculated formula: C49 H64 Cl4 F6 Ir4 N4 O10 S2
• SMILES: [Ir]12345(OC6c7[n]([Ir]89%10%11([N]=6O1)(Cl)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)cc1[n]([Ir]689%10(Cl)([N]%11=C1O[Ir]1%12%13%14(O%11)[c]%11([c]1([c]%12([c]%13([c]%14%11C)C)C)C)C)[c]1([c]%10([c]9([c]8([c]61C)C)C)C)C)c7)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C(Cl)Cl
• Title of publication: Rational Design of Polynuclear Organometallic Assemblies from a Simple Heteromultifunctional Ligand.
• Authors of publication: Zhang, Long; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13670 - 13678
• a: 28.391 ± 0.004 Å
• b: 12.7043 ± 0.0017 Å
• c: 37.273 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13444 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No