Information card for entry 1550764

Structure parameters

• Common name: JA-58-cristal1
• Formula: C25.5 H25 B Br3 Cl F2 N2
• Calculated formula: C25.5 H25 B Br3 Cl F2 N2
• Title of publication: BODIPY as electron withdrawing group for the activation of double bonds in asymmetric cycloaddition reactions
• Authors of publication: Guerrero-Corella, Andrea; Asenjo-Pascual, Juan; Pawar, Tushar Janardan; Díaz-Tendero, Sergio; Martín-Sómer, Ana; Gómez, Clarisa Villegas; Belmonte-Vázquez, José L.; Ramírez-Ornelas, Diana E.; Peña-Cabrera, Eduardo; Fraile, Alberto; Cruz, David Cruz; Alemán, José
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.0614 ± 0.0004 Å
• b: 12.0614 ± 0.0004 Å
• c: 37.3048 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5427 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No