Information card for entry 7042031

Structure parameters

• Formula: C34 H68 B11 Br N2 O9
• Calculated formula: C34 H68 B11 Br N2 O9
• SMILES: Br[B]1234[BH]567[B]89%10([C]%11%12%13(C(=O)N%14CCCC%14)[B]%14%158(CCC(=O)OCC)[B]8%16%11(CCC(=O)OCC)[B]%11%17%12(CCC(=O)OCC)[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[BH]16%10%14)/C=C/C(=O)OCC.[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: 15.7123 ± 0.0011 Å
• b: 18.5073 ± 0.0011 Å
• c: 21.4306 ± 0.0019 Å
• α: 90°
• β: 129.407 ± 0.005°
• γ: 90°
• Cell volume: 4815.1 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No