Information card for entry 7004081

Structure parameters

• Formula: C54 H102 B30 Ir3 N7 S6
• Calculated formula: C54 H102 B30 Ir3 N7 S6
• SMILES: [Ir]12345(S[C]6789[BH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18S1)(=C1N(CCN(CCN6C=CN(C6=[Ir]6789%10(S[C]%11%12%13%14[BH]%15%16%17[BH]%18%19%11[BH]%11%20%12[BH]%12%21%13[BH]%13%22%23[BH]%24%15([BH]%15%16%18[BH]%16%19%11[BH]%20%12%13[BH]%22%24%15%16)[C]%14%17%21%23S6)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)C)CCN6C=CN(C6=[Ir]6789%10(S[C]%11%12%13%14[BH]%15%16%17[BH]%18%19%11[BH]%11%20%12[BH]%12%21%13[BH]%13%22%23[BH]%24%15([BH]%15%16%18[BH]%16%19%11[BH]%20%12%13[BH]%22%24%15%16)[C]%14%17%21%23S6)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)C)C=CN1C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Approaches to trinuclear half-sandwich carbene complexes containing 1,2-dicarba-closo-dodecaboranes
• Authors of publication: Xiao, Xu-Qiong; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 19
• Pages of publication: 2615 - 2619
• a: 16.643 ± 0.005 Å
• b: 17.146 ± 0.005 Å
• c: 19.27 ± 0.005 Å
• α: 110.786 ± 0.004°
• β: 99.887 ± 0.004°
• γ: 111.719 ± 0.004°
• Cell volume: 4476 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No