Information card for entry 4135620

Structure parameters

• Formula: C126 H102 N6 O15 S3
• Calculated formula: C126 H102 N6 O15 S3
• Title of publication: Rh(I)-Catalyzed Carbene Migration/Carbonylation/Cyclization: Straightforward Construction of Fully Substituted Aryne Precursors.
• Authors of publication: Zhu, Guohao; Gao, Wen-Chao; Jiang, Xuefeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 3
• Pages of publication: 1334 - 1340
• a: 10.7433 ± 0.0001 Å
• b: 45.1666 ± 0.0004 Å
• c: 21.5283 ± 0.0002 Å
• α: 90°
• β: 101.322 ± 0.001°
• γ: 90°
• Cell volume: 10243.1 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0799
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No