Information card for entry 1549159

Structure parameters

• Formula: C25 H40 B20 N2 O Pd
• Calculated formula: C25 H40 B20 N2 O Pd
• SMILES: [Pd]12(Oc3c(cccc3)C=[N]1C[C]1345[C]678(c9ccccc9)[BH]9%101[B]1%1123[BH]234[BH]456[BH]563[BH]3%112[BH]2%101[BH]179[BH]845[BH]6321)[NH2]C[C]123[BH]456[C]78(c9ccccc9)[BH]9%104[BH]4%117[BH]718[BH]18%11[BH]%11%104[BH]469[BH]625[BH]371[BH]8%1146
• Title of publication: Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage B-H activation of 1-CH₂NH₂-<i>o</i>-carboranes.
• Authors of publication: Zhang, Xiaolei; Yan, Hong
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3964 - 3969
• a: 14.4456 ± 0.0007 Å
• b: 13.2757 ± 0.0006 Å
• c: 19.9354 ± 0.0008 Å
• α: 90°
• β: 90.292 ± 0.002°
• γ: 90°
• Cell volume: 3823.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No