Information card for entry 7713630

Structure parameters

• Formula: C9 H27 B11 I5 N
• Calculated formula: C9 H27 B11 I5 N
• SMILES: I[B]1234[CH]567[B]891(I)[B]1%105(I)[B]5%116(I)[B]627(I)[BH]273[BH]348[BH]491[BH]1%105[BH]%1162[BH]7341.[N+](CC)(CC)(CC)CC
• Title of publication: Regioselective B2–6 penta-iodination of the [CB11H12]– monocarborane cluster by palladium catalysis
• Authors of publication: Lin, Chuhao; Jin, Yujie; Sun, Jizeng; Ye, Zehua; Chen, Tao; Liu, Jiyong; Duttwyler, Simon
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.3682 ± 0.0003 Å
• b: 11.1316 ± 0.0003 Å
• c: 25.1118 ± 0.0009 Å
• α: 90°
• β: 92.214 ± 0.001°
• γ: 90°
• Cell volume: 2616.78 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No