Information card for entry 7000794

Structure parameters

• Formula: C80 H92 Ir4 N8 S8
• Calculated formula: C80 H92 Ir4 N8 S8
• SMILES: c1cc2S[Ir]3456(Sc7ccncc7)([n]7ccc(S[Ir]89%10%11([n]%12ccc(S[Ir]%13%14%15%16([n]%17ccc(S[Ir]%18%19%20%21([n]1cc2)([c]1([c]%21([c]%20([c]%19([c]%181C)C)C)C)C)Sc1ccncc1)cc%17)(Sc1ccncc1)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)cc%12)(Sc1ccncc1)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)cc7)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Half-sandwich Ir-based neutral organometallic macrocycles containing pyridine-4-thiolato ligands
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2077 - 2080
• a: 22.221 ± 0.007 Å
• b: 29.634 ± 0.009 Å
• c: 14.913 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9820 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No