Information card for entry 4069371

Structure parameters

• Formula: C100 H92 Cl8 F12 Ir4 N8 O16 S4
• Calculated formula: C100 H92 Cl8 F12 Ir4 N8 O16 S4
• SMILES: [Ir]123456(N(c7c(O2)c(Cl)c2N([Ir]89%10%11([n]%12ccc(cc%12)c%12cc[n]([Ir]%13%14%15%16%17(N(c%18c(Cl)c%19O[Ir]%20%21%22%23(N(c%19c(Cl)c%18O%13)c%13ccc(Cl)cc%13)([n]%13ccc(c%18cc[n]1cc%18)cc%13)[c]1([c]%23([c]%22([c]%21([c]%201C)C)C)C)C)c1ccc(Cl)cc1)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)cc%12)(Oc2c7Cl)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)c1ccc(Cl)cc1)c1ccc(Cl)cc1)[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.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Stepwise Formation of Half-Sandwich Iridium-Based Rectangles Containing 2,5-Diarylamino-1,4-benzoquinone Derivatives Linkers
• Authors of publication: Jia, Wei-Guo; Han, Ying-Feng; Lin, Yue-Jian; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3459
• a: 24.014 ± 0.006 Å
• b: 31.496 ± 0.008 Å
• c: 35.049 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26509 ± 12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1845
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2493
• Weighted residual factors for all reflections included in the refinement: 0.2833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No