Information card for entry 7042023

Structure parameters

• Formula: C14 H39 B11 N2 O
• Calculated formula: C14 H39 B11 N2 O
• SMILES: O=C(N1CCCC1)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[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: 12.6563 ± 0.0008 Å
• b: 17.5897 ± 0.001 Å
• c: 20.3134 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4522.2 ± 0.5 ų
• Cell temperature: 172.3 K
• Ambient diffraction temperature: 172.3 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No