Information card for entry 7035916

Structure parameters

• Chemical name: 5
• Formula: C54 H72 B Cu F4 N4 S2
• Calculated formula: C54 H72 B Cu F4 N4 S2
• SMILES: [B](F)(F)(F)[F-].C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[S][Cu][S]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 19.9289 ± 0.0011 Å
• b: 15.8882 ± 0.0005 Å
• c: 20.3741 ± 0.0016 Å
• α: 90°
• β: 114.824 ± 0.008°
• γ: 90°
• Cell volume: 5855.1 ± 0.7 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: 0.112694
• Residual factor for significantly intense reflections: 0.086486
• Weighted residual factors for all reflections included in the refinement: 0.295348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06721
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No