Information card for entry 7042032

Structure parameters

• Formula: C18 H36 B11 Ir N2 O
• Calculated formula: C18 H36 B11 Ir N2 O
• SMILES: [Ir]12345([O]=C(N6CCCC6)[C]6789[B]%10%11%125[BH]5%136[BH]6%147[BH]7%158[BH]89%10[BH]9%10%15[BH]%1567[BH]6%13%14[BH]7%125[BH]%1189[BH]%10%1567)([N]#CC)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 15.4017 ± 0.0007 Å
• b: 14.6479 ± 0.0006 Å
• c: 11.4845 ± 0.0005 Å
• α: 90°
• β: 102.683 ± 0.005°
• γ: 90°
• Cell volume: 2527.7 ± 0.2 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: 0.0405
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No