Information card for entry 1572694

Structure parameters

• Formula: C46 H62 Cu4 N14 O22
• Calculated formula: C46 H62 Cu4 N14 O22
• SMILES: [Cu]12(Oc3c(cccc3OC)C=[N]2[N]2[Cu]3([O]=CN(C)C)Oc4c(OC)cccc4C=[N]3NC=2O1)([OH2])[O]=CN(C)C.O=N(=O)[O-]
• Title of publication: Copper cluster complex-catalyzed C–S bond formation
• Authors of publication: Chang Liao, Nien-Chi; Basha, R. Sidick; Shih, Bo-Hao; Liu, Chia-Chun; Wang, Miao-Han; Lin, Po-Heng; Lee, Chin-Fa
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 6609 - 6620
• a: 6.9906 ± 0.0003 Å
• b: 13.5843 ± 0.0008 Å
• c: 16.4969 ± 0.001 Å
• α: 111.425 ± 0.005°
• β: 91.674 ± 0.004°
• γ: 104.299 ± 0.004°
• Cell volume: 1400.71 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No