Information card for entry 1570381

Structure parameters

• Formula: C18 H20 Br Cu N4
• Calculated formula: C18 H20 Br Cu N4
• Title of publication: On the mechanism of benzimidazole synthesis via copper-catalysed intramolecular N-arylation
• Authors of publication: Jin, Xiaodong; Lin, Yongjie; Davies, Robert P.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7181 - 7189
• a: 15.1457 ± 0.0004 Å
• b: 8.88279 ± 0.00016 Å
• c: 14.4845 ± 0.0004 Å
• α: 90°
• β: 110.461 ± 0.003°
• γ: 90°
• Cell volume: 1825.75 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No