Information card for entry 7021485

Structure parameters

• Formula: C24 H42 B Cu Mo N8 O S2
• Calculated formula: C24 H42 B Cu Mo N8 O S2
• SMILES: [Mo]1234(S[Cu]2(S1)C#N)(=O)[n]1n([BH](n2[n]3c(cc2C)C)n2[n]4c(cc2C)C)c(cc1C)C.[N+](CC)(CC)(CC)CC
• 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: 8.6883 ± 0.0017 Å
• b: 10.542 ± 0.002 Å
• c: 19.244 ± 0.004 Å
• α: 81.38 ± 0.03°
• β: 85.9 ± 0.03°
• γ: 66.92 ± 0.03°
• Cell volume: 1603 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No