Information card for entry 7003417

Structure parameters

• Formula: C38 H31 Cl2 Cu3 N25 O8
• Calculated formula: C38 H31 Cl2 Cu3 N25 O8
• SMILES: [Cu]1([n]2cccnc2[N]1=CN([Cu]1234)c5nccc[n]5[Cu]5678)([n]9cccnc9[N]1=CN5c1nccc[n]16)([n]1cccnc1[N]2=CN3c1nccc[n]17)[n]1cccnc1[N]4=CN8c1ncccn1.CC#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Syntheses, structures and magnetism of linear tri- and tetra-copper chains containing anions of N,N′-bis(pyrimidine-2-yl)formamidine
• Authors of publication: Chan, Zhi-Kai; Lin, Chia-Her; Wang, Chih-Chieh; Chen, Jhy-Der; Wang, Ju-Chun; Liu, C. W.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 2183 - 2189
• a: 11.7753 ± 0.0015 Å
• b: 11.9599 ± 0.0014 Å
• c: 33.318 ± 0.004 Å
• α: 90°
• β: 99.027 ± 0.003°
• γ: 90°
• Cell volume: 4634.1 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No