Information card for entry 4069372

Structure parameters

• Formula: C100 H92 Br4 Cl4 F12 Ir4 N8 O16 S4
• Calculated formula: C100 H92 Br4 Cl4 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(O%13)c(Cl)c%13N([Ir]%19%20%21%22([n]%23ccc(c%24cc[n]1cc%24)cc%23)(Oc%13c%18Cl)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)c1ccc(Br)cc1)c1ccc(Br)cc1)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)cc%12)(Oc2c7Cl)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)c1ccc(Br)cc1)c1ccc(Br)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: 24.131 ± 0.017 Å
• b: 31.7 ± 0.02 Å
• c: 35.12 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26865 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.172
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No