Information card for entry 7000512

Structure parameters

• Formula: C28 H44 Cu6 I2 N8 S8 W2
• Calculated formula: C28 H44 Cu6 I2 N8 S8 W2
• SMILES: [I]123[Cu]456[W]789%10(=S)[S]%11[Cu]%12%10([S]59)[I]54[Cu]493[S]3[W]9%10%13%14(=S)[S]([Cu]13%10[n]1c(cc(C)n1CCCCn1c(cc(C)[n]%121)C)C)[Cu]2%13([S]4%14)[n]1c(cc(C)n1CCCCn1c(cc(C)[n]1[Cu]57%11[S]68)C)C
• Title of publication: Formation of dimeric and polymeric W/Cu/S clusters via degradation or expansion of the cluster core in [Et4N]4[WS4Cu4I6]
• Authors of publication: Huang, Yu-Jian; Song, Ying-Lin; Chen, Yang; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1411
• a: 16.422 ± 0.003 Å
• b: 17.978 ± 0.004 Å
• c: 16.105 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4754.8 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No