Information card for entry 1549157

Structure parameters

• Formula: C21 H28 B10 N2 O2 S
• Calculated formula: C21 H28 B10 N2 O2 S
• SMILES: O=S(=O)(NC[C]1234[C]567(c8ccccc8)[BH]89%10[BH]%11%12%13[B]%141(c1ccccc1)([B]1%153(c3ccccc3)[BH]325[BH]25%15[BH]%11%141[BH]%10%135[BH]7932)[BH]468%12)N
• 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: 7.7385 ± 0.0006 Å
• b: 10.4142 ± 0.0008 Å
• c: 15.9824 ± 0.0011 Å
• α: 92.169 ± 0.003°
• β: 102.976 ± 0.002°
• γ: 99.951 ± 0.003°
• Cell volume: 1232.3 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No