Information card for entry 4502210

Structure parameters

• Formula: C39 H55 Cl Cu3 Mo N13 O5 S3
• Calculated formula: C39 H54.99 Cl Cu3 Mo N12.99 O5 S3
• 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: 12.792 ± 0.002 Å
• b: 12.792 ± 0.002 Å
• c: 17.586 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2492.2 ± 0.8 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: 0.0351
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No