Information card for entry 1549726

Structure parameters

• Formula: C29 H39 Cl5 Cu N2 O6 S2
• Calculated formula: C29 H39 Cl5 Cu N2 O6 S2
• SMILES: [Cu]12(OC(=CC(=[O]1)/C=C/c1ccc(SC)cc1)/C=C/c1ccc(SC)cc1)[N](C)(C)CC[N]2(C)C.[O-]Cl(=O)(=O)=O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
• Authors of publication: Olavarría-Contreras, Ignacio José; Etcheverry-Berríos, Alvaro; Qian, Wenjie; Gutiérrez-Cerón, Cristian; Campos-Olguín, Aldo; Sañudo, E Carolina; Dulić, Diana; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Soler, Monica; van der Zant, Herre S. J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 34
• Pages of publication: 6988 - 6996
• a: 8.4746 ± 0.0007 Å
• b: 9.5148 ± 0.0007 Å
• c: 45.506 ± 0.003 Å
• α: 90°
• β: 91.765 ± 0.004°
• γ: 90°
• Cell volume: 3667.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No