Information card for entry 7712169

Structure parameters

• Formula: C16 H17 Cu N5 O6
• Calculated formula: C16 H17 Cu N5 O6
• SMILES: c1cncc2c3cc4c(c[n]3[Cu]([n]12)(ON(=O)=O)ON(=O)=O)[C@H]1C[C@@H](C4)C1(C)C
• Title of publication: Two temperature-induced 1D Cu^II chain enantiomeric pairs showing different magnetic properties and nonlinear optical responses.
• Authors of publication: Li, Xi-Li; Li, Yanan; Wang, Ailing; Gao, Congli; Cui, Minghui; Liu, Cai-Ming; Zhou, Liming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2440 - 2447
• a: 10.5166 ± 0.0003 Å
• b: 12.0542 ± 0.0005 Å
• c: 14.338 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.62 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No