Information card for entry 1565425

Structure parameters

• Formula: C16 H24 B9 N
• Calculated formula: C16 H24 B9 N
• SMILES: [n+]12c([C]345[C]67(C)[BH]895[BH]5%104(CC2c2ccccc2)[BH]243[H][BH]3%112[BH]254[BH]48%10[BH]569[BH]73[BH]%11245)cccc1
• Title of publication: Metal-catalyzed B–H acylmethylation of pyridylcarboranes: access to carborane-fused indoliziniums and quinoliziniums
• Authors of publication: Cao, Hou-Ji; Wei, Xing; Sun, Fangxiang; Zhang, Xiaolei; Lu, Changsheng; Yan, Hong
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.67 ± 0.002 Å
• b: 7.489 ± 0.002 Å
• c: 16.814 ± 0.003 Å
• α: 90 ± 0.03°
• β: 102.92 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 941.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No