Information card for entry 1570379

Structure parameters

• Formula: C43 H48 Cu4 I4 N8
• Calculated formula: C43 H48 Cu4 I4 N8
• 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: 20.0759 ± 0.0002 Å
• b: 16.97565 ± 0.00017 Å
• c: 14.15214 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4823.07 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No