Information card for entry 7706229

Structure parameters

• Formula: C30 H30 B10
• Calculated formula: C30 H30 B10
• SMILES: [CH]1234[CH]567[B]89%101[B]1%112(C(=C(C(=C8c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[BH]283[BH]345[BH]458[BH]8%112[BH]2%101[BH]169[BH]734[BH]5821
• Title of publication: Pd-Catalyzed sequential B(3)-I/B(4)-H bond activation for the synthesis of 3,4-benzo-<i>o</i>-carboranes.
• Authors of publication: Ge, Yixiu; Zhang, Jie; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 1766 - 1773
• a: 11.3473 ± 0.001 Å
• b: 15.2698 ± 0.0014 Å
• c: 17.5705 ± 0.0016 Å
• α: 85.718 ± 0.002°
• β: 75.442 ± 0.002°
• γ: 76.838 ± 0.002°
• Cell volume: 2868.8 ± 0.5 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No