Information card for entry 7713793

Structure parameters

• Formula: C21 H29 Cl2 Cu N5 O10
• Calculated formula: C21 H29 Cl2 Cu N5 O10
• SMILES: c1cncc2c3cc4c(c[n]3[Cu]([n]12)([N]#CC)([OH2])[O]=CN(C)C)[C@@H]1C[C@H](C4)C1(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A pair of ionic 1D Cu(II) chain enantiomers simultaneously displaying large second- and third-harmonic generation responses
• Authors of publication: Du, Xiaodi; Gao, Cong-Li; Zhang, Zhiqiang; Su, Bing; Li, Xi-Li
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.3721 ± 0.0002 Å
• b: 12.2081 ± 0.0003 Å
• c: 21.1481 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2677.85 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No