Information card for entry 7718703

Structure parameters

• Formula: C63 H80 Au Cl7 N6 S2
• Calculated formula: C63 H80 Au Cl7 N6 S2
• Title of publication: Au-involving chalcogen bond in 4-(2-chalcophenyl)-1,2,3-triazolylidene Au(i) complexes: synthesis, characterization, and photophysical properties
• Authors of publication: Zhang, Jingli; Xu, Xingyu; Yan, Xiaoyu
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 9576 - 9583
• a: 13.8322 ± 0.0003 Å
• b: 23.6472 ± 0.0006 Å
• c: 21.1792 ± 0.0005 Å
• α: 90°
• β: 91.678 ± 0.002°
• γ: 90°
• Cell volume: 6924.6 ± 0.3 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No