Information card for entry 7705931

Structure parameters

• Formula: C27 H31 B10 P S2
• Calculated formula: C27 H31 B10 P S2
• SMILES: S=C([S-])[C]1234[CH]567[BH]891[BH]1%104[BH]4%113[BH]325[BH]256[BH]643[BH]31%11[BH]19%10[BH]782[BH]5631.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.5156 ± 0.0005 Å
• b: 8.7984 ± 0.0004 Å
• c: 28.836 ± 0.0012 Å
• α: 90°
• β: 100.346 ± 0.002°
• γ: 90°
• Cell volume: 3123.7 ± 0.2 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No