Information card for entry 7031862

Structure parameters

• Formula: C28 H34 Cl4 Cu2 N4 O2
• Calculated formula: C28 H34 Cl4 Cu2 N4 O2
• SMILES: c12c3cc4c(c[n]3[Cu](Cl)(Cl)([n]2cc2c3cc5c(c[n]3[Cu](Cl)(Cl)([n]2c1)[OH2])[C@@H]1C[C@H](C5)C1(C)C)[OH2])[C@@H]1C[C@H](C4)C1(C)C
• 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: 5.7707 ± 0.0002 Å
• b: 7.0509 ± 0.0003 Å
• c: 19.2841 ± 0.0008 Å
• α: 90.775 ± 0.003°
• β: 93.694 ± 0.003°
• γ: 105.743 ± 0.003°
• Cell volume: 753.25 ± 0.05 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: 0.044
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No