Information card for entry 1513818

Structure parameters

• Chemical name: II-VKN-91
• Formula: C20 H14 B F4 N3
• Calculated formula: C20 H14 B F4 N3
• SMILES: [B](F)(F)(F)[F-].n1c2[n+](c(N)c3ccccc13)c1c(cccc1)c1c2cccc1
• Title of publication: One-pot cascade approach to phenanthridine-fused quinazoliniminiums from heteroenyne-allenes.
• Authors of publication: Alawode, Olajide E.; Naganaboina, Vijaya Kumar; Liyanage, Thakshila; Desper, John; Rayat, Sundeep
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1494 - 1497
• a: 11.0318 ± 0.0006 Å
• b: 6.8167 ± 0.0003 Å
• c: 21.8563 ± 0.0011 Å
• α: 90°
• β: 94.287 ± 0.002°
• γ: 90°
• Cell volume: 1639.01 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No