Information card for entry 4311238

Structure parameters

• Formula: C23 H22 Br2 Cu2 N7 O5.5 S
• Calculated formula: C23 H22 Br2 Cu2 N7 O5.5 S
• 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: 12.406 ± 0.002 Å
• b: 22.157 ± 0.003 Å
• c: 10.704 ± 0.002 Å
• α: 90°
• β: 106.21 ± 0.01°
• γ: 90°
• Cell volume: 2825.3 ± 0.8 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 7
• 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: 0.1979
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections: 1.345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.71
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No