Information card for entry 7031863

Structure parameters

• Formula: C28 H34 Cl4 Cu2 N4 O2
• Calculated formula: C28 H34 Cl4 Cu2 N4 O2
• SMILES: c12c[n]3c(c4cc5c(c[n]4[Cu]3(Cl)(Cl)[OH2])[C@H]3C[C@@H](C5)C3(C)C)c[n]2[Cu](Cl)(Cl)([n]2c1cc1c(c2)[C@H]2C[C@@H](C1)C2(C)C)[OH2]
• Title of publication: Anion-controlled self-assembly of two NLO-active dinuclear and molecular square Cu(ii) enantiomeric pairs: from antiferromagnetic to ferromagnetic coupling.
• Authors of publication: Li, Xi-Li; Kang, Jia-Long; Zhang, Xue-Li; Xiao, Hong-Ping; Wang, Ai-Ling; Zhou, Liming; Fang, Shao-Ming; Liu, Cai-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17226 - 17229
• a: 5.7686 ± 0.0005 Å
• b: 7.0486 ± 0.0005 Å
• c: 19.2564 ± 0.0016 Å
• α: 90.725 ± 0.006°
• β: 93.641 ± 0.007°
• γ: 105.836 ± 0.007°
• Cell volume: 751.37 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No