Information card for entry 4037428

Structure parameters

• Formula: C28 H21 B F4 N2 O0
• Calculated formula: C28 H21 B F4 N2
• SMILES: n12c(cc3ccc(cc13)C)c(c([n+]1c2cccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Cp*Co^III-Catalyzed Synthesis of Pyrido[2',1':2,3]pyrimido[1,6-a]indol-5-iums via Tandem C-H Activation and Subsequent Annulation from 1-(Pyridin-2-yl)-1H-indoles and Internal Alkynes.
• Authors of publication: Yang, Yuhan; Li, Bo; Liu, Wenmin; Zhang, Rumeng; Yu, Lintao; Ma, Qin-Ge; Lv, Rongrong; Du, Donghua; Li, Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11335 - 11345
• a: 8.283 ± 0.013 Å
• b: 9.617 ± 0.015 Å
• c: 15.51 ± 0.02 Å
• α: 96.05 ± 0.03°
• β: 101.76 ± 0.03°
• γ: 107.07 ± 0.03°
• Cell volume: 1138 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1416
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No