Information card for entry 7040026

Structure parameters

• Formula: C65 H73 F9 Ir3 N7 O18 S3
• Calculated formula: C56 H65 F6 Ir3 N7 O10 S2
• SMILES: [Ir]12345(n6c([n]7[Ir]89%10%11([N]#CC)(OC(=O)c7c6C(O1)=O)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)c1ccc(cc1)c1cc[n]([Ir]6789([N]#CC)([N]#CC)[c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)cc1)([N]#CC)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• Title of publication: A nonanuclear triangular macrocycle and a linear heptanuclear heterometallic complex based on a 2-substituted imidazole-4,5-dicarboxylate ligand.
• Authors of publication: Lin, Yue-Jian; Shan, Wei-Long; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12680 - 12684
• a: 19.363 ± 0.002 Å
• b: 18.814 ± 0.002 Å
• c: 21.881 ± 0.002 Å
• α: 90°
• β: 111.502 ± 0.004°
• γ: 90°
• Cell volume: 7416.4 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3272
• Weighted residual factors for all reflections included in the refinement: 0.3323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No