Information card for entry 7001165

Structure parameters

• Formula: C86 H145 B2 Br2 Cu6 N25 S12 W2
• Calculated formula: C86 H145 B2 Br2 Cu6 N25 S12 W2
• Title of publication: Stepwise addition of CuNCS onto [Et4N][Tp*WS3]: Design, syntheses, structures and third-order nonlinear optical properties
• Authors of publication: Wei, Zhen-Hong; Li, Hong-Xi; Ren, Zhi-Gang; Lang, Jian-Ping; Zhang, Yong; Sun, Zhen-Rong
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3425 - 3433
• a: 13.168 ± 0.003 Å
• b: 37.745 ± 0.008 Å
• c: 13.478 ± 0.003 Å
• α: 90°
• β: 111.62 ± 0.03°
• γ: 90°
• Cell volume: 6228 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No