Information card for entry 7032645

Structure parameters

• Chemical name: 2a
• Formula: C46 H52 Cl4.66667 F6 Ir2 N4 O6 S2
• Calculated formula: C45.3333 H50.6667 Cl3.33333 F6 Ir2 N4 O6 S2
• SMILES: c1cccc2C=[N](c3ccc([N]4=Cc5[n](cccc5)[Ir]56784([c]4([c]5([c]6([c]7([c]84C)C)C)C)C)Cl)cc3)[Ir]3456([n]12)(Cl)[c]1([c]6(C)[c]5([c]4([c]31C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.C(Cl)Cl.c1(ccccc1)C
• Title of publication: Construction of iridium and rhodium cyclometalated macrocycles based on p-carborane and N,N'-donor bridging ligands.
• Authors of publication: Shen, Xu-Yu; Zhang, Long; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17200 - 17208
• a: 23.249 ± 0.003 Å
• b: 20.772 ± 0.003 Å
• c: 35.211 ± 0.005 Å
• α: 90°
• β: 108.444 ± 0.002°
• γ: 90°
• Cell volume: 16131 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No