Information card for entry 7245180

Structure parameters

• Formula: C38 H38 Cl12 Cu3 N8
• Calculated formula: C38 H38 Cl12 Cu3 N8
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[Cu](Cl)(Cl)([Cl-])[Cl-].[Cu](Cl)(Cl)([Cl-])[Cl-].n1(c[n+](c2c1cccc2)Cc1[nH+]cccc1)Cc1[nH+]cccc1.n1(c[n+](c2c1cccc2)Cc1[nH+]cccc1)Cc1[nH+]cccc1
• Title of publication: Mechanosynthesis of polymeric and binuclear copper complexes via dehydrochlorination and their application in solvent-free C–S bond cross-coupling
• Authors of publication: Hao, Xiujia; Li, Xinyu; Li, Haitao; Zhang, Xin; Liu, Xiaozhi; Guo, Fang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.8177 ± 0.0004 Å
• b: 25.0982 ± 0.0014 Å
• c: 12.3248 ± 0.0007 Å
• α: 90°
• β: 96.956 ± 0.002°
• γ: 90°
• Cell volume: 2400.5 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No