Information card for entry 7128673

Structure parameters

• Formula: C36 H40 B10
• Calculated formula: C36 H40 B10
• SMILES: [CH]1234[CH]567[B]891(/C(=C/c1ccccc1)c1ccccc1)[B]1%102(C2CC2)[BH]2%113[B]345(/C(=C/c4ccccc4)c4ccccc4)[BH]456(C6CC6)[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671
• 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: 19.5313 ± 0.0003 Å
• b: 21.5989 ± 0.0003 Å
• c: 17.6102 ± 0.0003 Å
• α: 90°
• β: 116.151 ± 0.001°
• γ: 90°
• Cell volume: 6668.48 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.04 K
• Number of distinct elements: 3
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No