Information card for entry 1570378

Structure parameters

• Formula: C36 H40 Cu4 I4 N8
• Calculated formula: C36 H40 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: 9.5291 ± 0.0002 Å
• b: 22.9164 ± 0.0005 Å
• c: 9.87 ± 0.0002 Å
• α: 90°
• β: 102.612 ± 0.002°
• γ: 90°
• Cell volume: 2103.33 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No