Information card for entry 4311239

Structure parameters

• Formula: C52 H48 Cu4 N20 O18
• Calculated formula: C52 H48 Cu4 N20 O18
• SMILES: [n]12ccccc1C(=[N]1[Cu]342([n]2ccccc2C2=N[N]5=C(c6cccc[n]6[Cu]65([N]5=C(O[Cu]78([N]5=C(c5[n]7cccc5)C)([n]5c(C7=N[N]9=C(c%10cccc[n]%10[Cu]%109([N]1=C(O3)c1[n]%10cccc1)[O]87)C)cccc5)[OH2])c1[n]6cccc1)[O]42)C)[OH2])C.N(=O)(=O)[O-].O=N(=O)[O-].N(=O)(=O)[O-].O=N(=O)[O-]
• Title of publication: Copper(II) Complexes of a Series of Alkoxy Diazine Ligands: Mononuclear, Dinuclear, and Tetranuclear Examples with Structural, Magnetic, and DFT Studies
• Authors of publication: Hilde Grove; Timothy L. Kelly; Laurence K. Thompson; Liang Zhao; Zhiqiang Xu; Tareque S. M. Abedin; David O. Miller; Andrés E. Goeta; Claire Wilson; Judith A. K. Howard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4278 - 4288
• a: 14.4439 ± 0.0006 Å
• b: 12.8079 ± 0.0005 Å
• c: 16.424 ± 0.0007 Å
• α: 90°
• β: 105.199 ± 0.001°
• γ: 90°
• Cell volume: 2932.1 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No