Information card for entry 7123502

Structure parameters

• Formula: C60 H46 Cl2 F3 N4 O3 Rh S
• Calculated formula: C60 H46 Cl2 F3 N4 O3 Rh 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: 13.2046 ± 0.0002 Å
• b: 13.3746 ± 0.0002 Å
• c: 16.1248 ± 0.0003 Å
• α: 77.07 ± 0.001°
• β: 72.296 ± 0.001°
• γ: 71.959 ± 0.001°
• Cell volume: 2552.96 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No