Information card for entry 7032647

Structure parameters

• Chemical name: 2b
• Formula: C40 H44 Cl2 F6 N4 O6 Rh2 S2
• Calculated formula: C40 H44 Cl2 F6 N4 O6 Rh2 S2
• SMILES: c1([N]2[Rh]3456([n]7ccccc7C=2)([c]2([c]6([c]5([c]4([c]32C)C)C)C)C)Cl)ccc(cc1)[N]1=Cc2cccc[n]2[Rh]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Cl.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-]
• 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: 8.9099 ± 0.0007 Å
• b: 10.7092 ± 0.0008 Å
• c: 11.8825 ± 0.0009 Å
• α: 90.031 ± 0.001°
• β: 95.871 ± 0.001°
• γ: 91.707 ± 0.001°
• Cell volume: 1127.35 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No