Information card for entry 7125401

Structure parameters

• Formula: C58.667 H61.333 Cu6 N12 O0.167 S3
• Calculated formula: C58 H60 Cu6 N12 S3
• Title of publication: A luminescent edge-interlocked prismatic heteroleptic metallocage assembled through a ligand replacement reaction.
• Authors of publication: Zhan, Shun-Ze; Li, Jing-Hong; Zhang, Guo-Hui; Liu, Xiao-Wei; Li, Mian; Zheng, Ji; Ng, Seik Weng; Li, Dan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 80
• Pages of publication: 11992 - 11995
• a: 33.7716 ± 0.0002 Å
• b: 71.5841 ± 0.0003 Å
• c: 44.3018 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 107100 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.2064
• Residual factor for significantly intense reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.4155
• Weighted residual factors for all reflections included in the refinement: 0.4645
• Goodness-of-fit parameter for all reflections included in the refinement: 3.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No