Information card for entry 4307008

Structure parameters

• Formula: C113 H95 Cu3 N13 O18 S6
• Calculated formula: C114 H96 Cu3 N12 O18 S6
• SMILES: S1(=O)(=O)c2ccc(c3cc4c5ccc(S(=O)(=O)O[Cu]([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)OS(=O)(c6ccc(cc6)c6cc(c7ccc(S(=O)(O[Cu]([n]8ccccc8)([n]8ccccc8)([n]8ccccc8)([n]8ccccc8)OS(=O)(=O)c8ccc(cc8)c(c4)c3)=O)cc7)cc(c3ccc(S(=O)(O[Cu]([n]4ccccc4)(O1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)=O)cc3)c6)=O)cc5)cc2.c1ccccc1
• Title of publication: Three Guest-Including Coordination Solids from a Single Crystallization: A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
• Authors of publication: Amir H. Mahmoudkhani; George K. H. Shimizu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1593 - 1602
• a: 20.324 ± 0.005 Å
• b: 20.324 ± 0.005 Å
• c: 47.623 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 17036 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1239
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.3136
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No