Information card for entry 7245179

Structure parameters

• Formula: C15 H17 Cl5 Cu N4
• Calculated formula: C15 H17 Cl5 Cu N4
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[Cl-].n1(c[n+](cc1)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: 10.502 ± 0.002 Å
• b: 10.56 ± 0.003 Å
• c: 11.248 ± 0.003 Å
• α: 104.664 ± 0.007°
• β: 110.573 ± 0.007°
• γ: 110.692 ± 0.008°
• Cell volume: 985.9 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.033
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No