Information card for entry 7250833

Structure parameters

• Chemical name: CC2
• Formula: C54 H52 B8 I10 O16
• Calculated formula: C54 H52 B8 I10 O16
• Title of publication: Quantitative Insights into the Role of Halogen and Triel Bonds in the formation of Isostructural Co-crystals of 4-iodophenyl boronic acid
• Authors of publication: Mandal, Koushik; Suresh, Ajay; Chopra, Deepak
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 29.16 ± 0.04 Å
• b: 9.848 ± 0.013 Å
• c: 12.991 ± 0.018 Å
• α: 90°
• β: 103.43 ± 0.04°
• γ: 90°
• Cell volume: 3629 ± 9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No