Information card for entry 7035919

Structure parameters

• Chemical name: 2
• Formula: C54 H72 Cl Cu N4 O4 Se2
• Calculated formula: C54 H72 Cl Cu N4 O4 Se2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)=[Se][Cu][Se]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 19.5343 ± 0.0015 Å
• b: 16.1976 ± 0.0006 Å
• c: 21.4008 ± 0.0015 Å
• α: 90°
• β: 121.691 ± 0.01°
• γ: 90°
• Cell volume: 5761.7 ± 0.9 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.086582
• Residual factor for significantly intense reflections: 0.076557
• Weighted residual factors for all reflections included in the refinement: 0.233171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03946
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No