Information card for entry 4503077

Structure parameters

• Formula: C17 H40 Cu Mo N3 O S3
• Calculated formula: C17 H40 Cu Mo N3 O S3
• SMILES: [Mo]12([Cu](S1)(S2)C#N)(=S)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Binuclear Cluster-to-Cluster-Based Supramolecular Compounds: Design, Assembly, and Enhanced Third-Order Nonlinear Optical Performances of {[Et4N]2[MoOS3Cu2(μ-CN)]2·2aniline}nand {[Et4N]4[MoOS3Cu3CN(μ′-CN)]2(μ-CN)2}n
• Authors of publication: Zhang, Wen-Hua; Song, Ying-Lin; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 253
• a: 11.753 ± 0.0012 Å
• b: 16.8295 ± 0.0016 Å
• c: 13.3393 ± 0.0012 Å
• α: 90°
• β: 104.118 ± 0.003°
• γ: 90°
• Cell volume: 2558.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No