Information card for entry 4121575

Structure parameters

• Formula: C8 H6 Br N O2 S
• Calculated formula: C8 H6 Br N O2 S
• Title of publication: A mild, ferrocene-catalyzed C-h imidation of (hetero)arenes.
• Authors of publication: Foo, Klement; Sella, Eran; Thomé, Isabelle; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5279 - 5282
• a: 10.1024 ± 0.0004 Å
• b: 20.0404 ± 0.001 Å
• c: 13.0272 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2637.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No