Information card for entry 1568213

Structure parameters

• Formula: C98 H77 Br2 Cl2 N Os P3
• Calculated formula: C98 H77 Br2 Cl2 N Os P3
• Title of publication: Heterocyclic Suzuki-Miyaura coupling reaction of metalla-aromatics and mechanistic analysis of site selectivity.
• Authors of publication: Lin, Zuzhang; Cai, Yapeng; Zhang, Yaowei; Zhang, Hong; Xia, Haiping
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1227 - 1233
• a: 37.0917 ± 0.0004 Å
• b: 10.9818 ± 0.0001 Å
• c: 43.2112 ± 0.0005 Å
• α: 90°
• β: 106.08 ± 0.001°
• γ: 90°
• Cell volume: 16912.7 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No