Information card for entry 4502209

Structure parameters

• Formula: C33 H48 Cl Cu3 Mo N12 O5 S3
• Calculated formula: C33 H48 Cl Cu3 Mo N12 O5 S3
• SMILES: O=[Mo]12345[S]6[Cu]73([n]3c(cc(C)n3Cn3c(C)cc([n]73)C)C)[S]2[Cu]25([n]3c(cc(C)n3Cn3c(C)cc([n]23)C)C)[S]1[Cu]146[n]2c(cc(C)n2Cn2c(C)cc([n]12)C)C.[O-]Cl(=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: 12.8832 ± 0.0018 Å
• b: 12.8832 ± 0.0018 Å
• c: 17.084 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2455.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No