Information card for entry 4073865

Structure parameters

• Formula: C72 H76 F12 Ir4 N8 O22 S4
• Calculated formula: C71 H76 F9 Ir4 N8 O19 S3
• SMILES: [Ir]123456([n]7ccc(c8nnc(o8)c8cc[n]([Ir]9%10%11%12%13(OC%14=[O][Ir]%15%16%17%18([n]%19ccc(c%20nnc(o%20)c%20cc[n]([Ir]%21%22%23%24%25(OC(=[O]1)C(=[O]%21)O2)[c]1([c]%24([c]%23([c]%22([c]1%25C)C)C)C)C)cc%20)cc%19)(OC%14=[O]9)[c]1([c]%18([c]%17([c]%16([c]%151C)C)C)C)C)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)cc8)cc7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Stepwise Formation of Tetra- and Hexanuclear Iridium and Rhodium Complexes Containing Oxalato Ligands
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 5848
• a: 16.654 ± 0.005 Å
• b: 30.945 ± 0.01 Å
• c: 18.917 ± 0.006 Å
• α: 90°
• β: 91.905 ± 0.006°
• γ: 90°
• Cell volume: 9744 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No