Information card for entry 7021481

Structure parameters

• Formula: C31 H63 B Cl4 Cu3 Mo N8 O0.5 S3
• Calculated formula: C31 H62 B Cl4 Cu3 Mo N8 O0.5 S3
• SMILES: [Mo]1234567([S]8[Cu]9%10%113([S]1[Cu]1349([S]2[Cu]58%101(Cl)[Cl]%113)Cl)Cl)[n]1n([BH](n2[n]6c(cc2C)C)n2[n]7c(cc2C)C)c(cc1C)C.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.O.O
• Title of publication: Assembly of new Mo/Cu/S clusters from [Et4N][Tp*MoS(S4)] and Cu(i) salts: syntheses, structures and third-order nonlinear optical properties.
• Authors of publication: Zhang, Zhi-Yuan; Gong, Wei-Jie; Wang, Fan; Chen, Min-Min; Zhou, Li-Kuan; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 26
• Pages of publication: 9495 - 9504
• a: 27.8478 ± 0.0009 Å
• b: 27.8478 ± 0.0009 Å
• c: 11.971 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9283.5 ± 0.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 9
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No