Information card for entry 4087961

Structure parameters

• Formula: C30.5 H15 B Cl3 F15 N2 O
• Calculated formula: C30.5 H15 B Cl3 F15 N2 O
• Title of publication: Pathways to Functionalized Heterocycles: Propargyl Rearrangement using B(C6F5)3
• Authors of publication: Wilkins, Lewis C.; Wieneke, Philipp; Newman, Paul D.; Kariuki, Benson M.; Rominger, Frank; Hashmi, A. Stephen K.; Hansmann, Max M.; Melen, Rebecca L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 5298
• a: 12.6397 ± 0.0005 Å
• b: 12.0585 ± 0.0004 Å
• c: 21.4952 ± 0.0007 Å
• α: 90°
• β: 105.44 ± 0.004°
• γ: 90°
• Cell volume: 3158 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No