Information card for entry 4502214

Structure parameters

• Formula: C33 H54 Cl Cu3 N12 O8 S3 W
• Calculated formula: C33 H54 Cl Cu3 N12 O8 S3 W
• SMILES: Cc1cc(C)n2[n]1[Cu]13([W]4567(=O)[S]1[Cu]16([n]6c(C)cc(C)n6Cn6c(C)cc([n]16)C)[S]4[Cu]17([n]4c(C)cc(C)n4Cn4c(C)cc([n]14)C)[S]35)[n]1n(C2)c(C)cc1C.[O-]Cl(=O)(=O)=O.O.O.O
• Title of publication: How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity?
• Authors of publication: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 3
• a: 12.8409 ± 0.0018 Å
• b: 12.8409 ± 0.0018 Å
• c: 17.225 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2459.7 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No