Information card for entry 7123500

Structure parameters

• Formula: C31 H27 F3 N2 O4 S
• Calculated formula: C31 H27 F3 N2 O4 S
• Title of publication: Orchestrated catalytic double rollover annulation: Rapid access to N-enriched cationic and neutral PAHs
• Authors of publication: Karak, Pirudhan; Dutta, Champak; Dutta, Tanoy; Koner, Apurba Lal; Choudhury, Joyanta
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.4555 ± 0.0015 Å
• b: 12.671 ± 0.002 Å
• c: 13.141 ± 0.002 Å
• α: 89.372 ± 0.007°
• β: 83.024 ± 0.008°
• γ: 70.301 ± 0.007°
• Cell volume: 1470.6 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.2602
• Residual factor for significantly intense reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.4462
• Weighted residual factors for all reflections included in the refinement: 0.4905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.644
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No