Information card for entry 7713632

Structure parameters

• Formula: C15 H31 B11 I5 N
• Calculated formula: C15 H31 B11 I5 N
• SMILES: I[B]1234[CH]567[B]893(I)[BH]3%102[BH]2%111[BH]1%12%13[BH]%14%15%16[BH]83([B]59%14(I)[B]61%15(I)[B]47%11%13I)[B]%102%12%16c1ccccc1.[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: 9.8044 ± 0.0005 Å
• b: 11.8241 ± 0.0006 Å
• c: 13.6777 ± 0.0007 Å
• α: 100.782 ± 0.002°
• β: 98.898 ± 0.002°
• γ: 94.691 ± 0.002°
• Cell volume: 1528.85 ± 0.14 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No