Information card for entry 7042027

Structure parameters

• Formula: C46 H65 B11 F4 N2 O
• Calculated formula: C46 H65 B11 F4 N2 O
• SMILES: Fc1ccc(/C=C/[B]2345[C]678(C(=O)N9CCCC9)[BH]9%102[B]2%116(CCc6ccc(F)cc6)[B]6%127(CCc7ccc(F)cc7)[B]738(CCc3ccc(F)cc3)[BH]384[BH]459[BH]5%102[BH]2%116[BH]%1273[BH]8452)cc1.[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: 10.3433 ± 0.0007 Å
• b: 25.3537 ± 0.0015 Å
• c: 18.9697 ± 0.0013 Å
• α: 90°
• β: 99.089 ± 0.006°
• γ: 90°
• Cell volume: 4912.2 ± 0.6 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: 0.153
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No