Information card for entry 7063816

Structure parameters

• Formula: C54 H108 Cu11 I3 N6 S13
• Calculated formula: C54 H108 Cu11 I3 N6 S13
• Title of publication: Chalcogenide-centered Cu11 clusters heteroleptically passivated by dichalcogenolates and iodo ligands
• Authors of publication: Brocha Silalahi, Rhone P.; Kuo, Yu-Te; Chiu, Tzu-Hao; Pillay, Michael N.; Liu, C. W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 9965 - 9972
• a: 13.5271 ± 0.0004 Å
• b: 14.2651 ± 0.0004 Å
• c: 42.842 ± 0.0011 Å
• α: 90°
• β: 97.0632 ± 0.0006°
• γ: 90°
• Cell volume: 8204.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No