Information card for entry 7042025

Structure parameters

• Formula: C31 H53 B11 N4 O7 S3
• Calculated formula: C31 H53 B11 N4 O7 S3
• SMILES: S(=O)(=O)(N[B]1234[C]567(C(=O)NS(=O)(=O)c8ccc(cc8)C)[BH]891[BH]1%105[B]5%116(NS(=O)(=O)c6ccc(cc6)C)[BH]627[BH]273[BH]348[BH]491[BH]1%105[BH]%1162[BH]7341)c1ccc(cc1)C.[N+](CC)(CC)(CC)CC
• 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: 11.7951 ± 0.0008 Å
• b: 18.427 ± 0.001 Å
• c: 20.4333 ± 0.0016 Å
• α: 90°
• β: 99.15 ± 0.007°
• γ: 90°
• Cell volume: 4384.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.1483
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.3141
• Weighted residual factors for all reflections included in the refinement: 0.3609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No