Information card for entry 4340263

Structure parameters

• Formula: C64 H48 Cu4 N24 O0
• Calculated formula: C64 H48 Cu4 N24
• SMILES: c1[n]2c(ccc1)c1cc[n]3n1[Cu]142([n]2ccccc2c2ccnn42)[n]2n4[Cu]53([n]3ccccc3c3n5[n](cc3)[Cu]356([n]7n8c(c9[n](cccc9)[Cu]98([n]8ccccc8c8n9[n]1cc8)[n]1ccc(c8cccc[n]38)n51)cc7)[n]1ccccc1c1ccnn61)[n]1ccccc1c4cc2
• Title of publication: Syntheses, crystal structures, and magneto-structural correlations of novel Cu(II) complexes containing a planar [Cu(mu-L1)]2 (HL1 = 3-(2-pyridyl)pyrazole) unit: from dinuclear to tetranuclear and then to one-dimensional compounds.
• Authors of publication: Hu, Tong-Liang; Li, Jian-Rong; Liu, Chun-Sen; Shi, Xue-Song; Zhou, Jiang-Ning; Bu, Xian-He; Ribas, Joan
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 162 - 173
• a: 12.884 ± 0.003 Å
• b: 18.068 ± 0.004 Å
• c: 12.618 ± 0.003 Å
• α: 90°
• β: 103.291 ± 0.004°
• γ: 90°
• Cell volume: 2858.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No