Information card for entry 7035918

Structure parameters

• Chemical name: 3
• Formula: C42 H48 Cl Cu N4 O4 S2
• Calculated formula: C42 H48 Cl Cu N4 O4 S2
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[S][Cu][S]=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[O-]Cl(=O)(=O)=O
• Title of publication: Linear Cu(i) chalcogenones: synthesis and application in borylation of unsymmetrical alkynes.
• Authors of publication: Srinivas, Katam; Naga Babu, Chatla; Prabusankar, Ganesan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15636 - 15644
• a: 21.1509 ± 0.0009 Å
• b: 8.2603 ± 0.0003 Å
• c: 24.586 ± 0.001 Å
• α: 90°
• β: 101.678 ± 0.004°
• γ: 90°
• Cell volume: 4206.6 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.064249
• Residual factor for significantly intense reflections: 0.048088
• Weighted residual factors for all reflections included in the refinement: 0.14566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0297
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No