Information card for entry 7128668

Structure parameters

• Formula: C16 H21 B10 I
• Calculated formula: C16 H21 B10 I
• SMILES: I[B]1234[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[B]438(/C(=C/c3ccccc3)c3ccccc3)[BH]39%10[BH]81%11[BH]762[BH]5438
• 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: 8.4175 ± 0.0002 Å
• b: 12.4824 ± 0.0002 Å
• c: 10.4064 ± 0.0002 Å
• α: 90°
• β: 113.774 ± 0.0009°
• γ: 90°
• Cell volume: 1000.62 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.03 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No