Information card for entry 7105530

Structure parameters

• Formula: C66 H44 Cd2 Cl8 N12 O16 S4
• Calculated formula: C64 H40 Cd2 Cl4 N12 O16 S4
• SMILES: c12cccc3[n]2[Cd]245([n]6c1scc6c1cc(ccc1)c1csc6c7cccc8c9cccc[n]9[Cd]9%10([n]16)([n]1c(c6cccc(c%11cccc[n]%10%11)[n]96)scc1c1cc(c6csc(c9cccc(c%10cccc[n]2%10)[n]49)[n]56)ccc1)[n]78)[n]1c3cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Controlling the formation of metallosupramolecular assemblies by metal ionic radii
• Authors of publication: Bain, Lindsay; Bullock, Sam; Harding, Lindsay; Riis-Johannessen, T.; Midgley, Gary; Rice, Craig R.; Whitehead, Martina
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3496
• a: 24.3339 ± 0.0008 Å
• b: 12.1082 ± 0.0004 Å
• c: 28.2739 ± 0.0012 Å
• α: 90°
• β: 112.789 ± 0.001°
• γ: 90°
• Cell volume: 7680.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0676
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No