Information card for entry 7705939

Structure parameters

• Formula: C28 H66 B30 Ir2 S4
• Calculated formula: C28 H66 B30 Ir2 S4
• SMILES: [Ir]123456([S]=C(SC)[C]789%10[B]%11%12%132[BH]2%147[BH]7%158[BH]8%169[BH]9%17%15[BH]%15%147[BH]7%122[BH]2%12%11[BH]89([BH]%17%1572)[CH]%10%13%16%12)([B]278([H]1)[BH]19%10[BH]%11%122[BH]2%137[BH]781[BH]18%13[BH]%13%122[BH]29%11[BH]%1071[B]18%132[Ir]2789%10([S]=C(SC)[C]%11%12%13%14[B]%15%16%172[BH]2%18%11[BH]%11%19%12[BH]%12%20%13[BH]%13%21%19[BH]%19%18%11[BH]%11%162[BH]2%16%15[BH]%12%13([BH]%21%19%112)[CH]%14%17%20%16)([H]1)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Regioselective B(3)-H bond activation based on an o-carboranyl dithiocarboxylate ligand and its derivatives.
• Authors of publication: Yuan, Run-Ze; Cui, Peng-Fei; Guo, Shu-Ting; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 1060 - 1068
• a: 8.347 ± 0.003 Å
• b: 15.93 ± 0.005 Å
• c: 21.753 ± 0.005 Å
• α: 102.28 ± 0.03°
• β: 95.76 ± 0.02°
• γ: 112.81 ± 0.03°
• Cell volume: 2551 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No