Information card for entry 4327242

Structure parameters

• Formula: C106 H88 Cl24 Cu2 F6 N18 O28 S2
• Calculated formula: C106 H88 Cl24 Cu2 F6 N18 O28 S2
• SMILES: FC(F)(F)S(=O)(=O)O[Cu]123([n]4cccc(c4)CN4C(=O)[C@H]5[C@@H](C4=O)C4C=CC5[C@H]5[C@@H]4C(=O)N(C5=O)Cc4c[n](ccc4)[Cu]([n]4cccc(c4)CN4C(=O)[C@@H]5[C@H](C4=O)C4C=CC5[C@@H]5[C@H]4C(=O)N(C5=O)Cc4ccc[n]3c4)([n]3cccc(CN4C(=O)[C@@H]5C6[C@H]7[C@H](C(=O)N(Cc8ccc[n]1c8)C7=O)C(C=C6)[C@@H]5C4=O)c3)([n]1cccc(c1)CN1C(=O)[C@@H]3[C@H](C1=O)C1C=CC3[C@@H]3[C@H]1C(=O)N(C3=O)Cc1c[n]2ccc1)(OS(=O)(=O)C(F)(F)F)ON(=O)=O)ON(=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal Ions and a Flexible Molecular Clip
• Authors of publication: Zhi-Min Liu; Yu Liu; Sheng-Run Zheng; Zhi-Quan Yu; Mei Pan; Cheng-Yong Su
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5814 - 5816
• a: 12.8802 ± 0.0014 Å
• b: 13.937 ± 0.0016 Å
• c: 19.775 ± 0.002 Å
• α: 105.353 ± 0.002°
• β: 91.982 ± 0.002°
• γ: 107.158 ± 0.002°
• Cell volume: 3246.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No