Information card for entry 7042026

Structure parameters

• Formula: C46 H69 B11 N2 O
• Calculated formula: C46 H69 B11 N2 O
• SMILES: O=C(N1CCCC1)[C]1234[B]567(CCc8ccccc8)[B]891(CCc1ccccc1)[BH]1%102[B]2%113(/C=C/c3ccccc3)[B]345(CCc4ccccc4)[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671.[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: 18.6641 ± 0.0007 Å
• b: 12.5049 ± 0.0005 Å
• c: 20.3898 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4758.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No