Information card for entry 1565423

Structure parameters

• Formula: C16 H22 B10 O
• Calculated formula: C16 H22 B10 O
• SMILES: O=C(C[BH]1234[CH]567[C]89%10(c%11ccccc%11)[BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116)c1ccccc1
• 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: 12.097 ± 0.008 Å
• b: 13.28 ± 0.01 Å
• c: 13.603 ± 0.009 Å
• α: 70.744 ± 0.018°
• β: 72.905 ± 0.018°
• γ: 70.884 ± 0.019°
• Cell volume: 1906 ± 2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2331
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.262
• Weighted residual factors for all reflections included in the refinement: 0.3313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No