Information card for entry 4311241

Structure parameters

• Formula: C15 H13 Cu N5 O5
• Calculated formula: C15 H13 Cu N5 O5
• SMILES: [Cu]12(ON(=O)=O)[n]3ccccc3C(=O)N1N=C(C(=[N]2O)C)c1ccccc1
• 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: 8.2818 ± 0.0009 Å
• b: 17.886 ± 0.002 Å
• c: 10.8284 ± 0.0012 Å
• α: 90°
• β: 92.734 ± 0.002°
• γ: 90°
• Cell volume: 1602.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No