Information card for entry 7128671

Structure parameters

• Formula: C16 H21 B10 I
• Calculated formula: C16 H21 B10 I
• SMILES: I[B]1234[CH]567[CH]89%10[BH]%1115[BH]159[BH]93%11[BH]3%114[B]426(C(=C\c2ccccc2)\c2ccccc2)[BH]278[BH]634[BH]%1012[BH]59%116
• Title of publication: Pd-catalyzed selective tetrafunctionalization of diiodo-<i>o</i>-carboranes.
• Authors of publication: Ge, Yixiu; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 65
• Pages of publication: 8071 - 8074
• a: 11.4458 ± 0.0002 Å
• b: 12.7974 ± 0.0002 Å
• c: 14.4835 ± 0.0003 Å
• α: 90°
• β: 99.139 ± 0.001°
• γ: 90°
• Cell volume: 2094.56 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No