Information card for entry 4126601

Structure parameters

• Formula: C23 H15 Br N2 O8
• Calculated formula: C23 H15 Br N2 O8
• Title of publication: Through-Space Activation Can Override Substituent Effects in Electrophilic Aromatic Substitution.
• Authors of publication: Guan, Liangyu; Holl, Maxwell Gargiulo; Pitts, Cody Ross; Struble, Mark D.; Siegler, Maxime A.; Lectka, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.14437 ± 0.00018 Å
• b: 10.66001 ± 0.0001 Å
• c: 14.34156 ± 0.00018 Å
• α: 90°
• β: 115.551 ± 0.0016°
• γ: 90°
• Cell volume: 1950.93 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No