Information card for entry 4507835

Structure parameters

• Formula: C38 H57 B Cu2 F12 N10 P2 S3 W
• Calculated formula: C38 H57 B Cu2 F12 N10 P2 S3 W
• Title of publication: Novel [Tp*WS3Cu2]-Based Coordination Compounds: Assembly, Crystal Structures, and Third-Order Nonlinear Optical Properties
• Authors of publication: Xu, Cheng; Zhang, Zhi-Yuan; Ren, Zhi-Gang; Zhou, Li-Kuan; Li, Hong-Xi; Wang, Hui-Fang; Sun, Zhen-Rong; Lang, Jian-Ping
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2530
• a: 19.913 ± 0.004 Å
• b: 16.786 ± 0.003 Å
• c: 15.83 ± 0.003 Å
• α: 90°
• β: 101.76 ± 0.03°
• γ: 90°
• Cell volume: 5180.3 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No