Information card for entry 7042024

Structure parameters

• Formula: C31 H59 B11 N4 O6 S2
• Calculated formula: C31 H59 B11 N4 O6 S2
• SMILES: S(=O)(=O)(N[B]1234[C]567(C(=O)N8CCCC8)[BH]891[B]1%105(NS(=O)(=O)c5ccc(cc5)C)[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151)c1ccc(cc1)C.[N+](CC)(CC)(CC)CC.O=C(C)C
• Title of publication: B-H functionalization of the monocarba-closo-dodecaborate anion by rhodium and iridium catalysis.
• Authors of publication: Shen, Yunjun; Pan, Yani; Zhang, Kang; Liang, Xuewei; Liu, Jiyong; Spingler, Bernhard; Duttwyler, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3135 - 3140
• a: 13.0426 ± 0.0007 Å
• b: 13.4923 ± 0.0007 Å
• c: 13.9657 ± 0.0009 Å
• α: 118.275 ± 0.006°
• β: 95.886 ± 0.005°
• γ: 96.271 ± 0.004°
• Cell volume: 2117.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.095
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No