Information card for entry 4312655

Structure parameters

• Formula: C25 H32 Br2 Cu2 N10 O5
• Calculated formula: C25 H32 Br2 Cu2 N10 O5
• SMILES: [Cu]12(Br)([OH][Cu]3(Br)([n]4n1ccc4)[n]1c(nc(OC)cc1C)n1[n]3c(cc1OC)C)[n]1c(nc(OC)cc1C)n1[n]2c(cc1OC)C
• Title of publication: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies of [{Cu(mepirizole)Br}2(μ-OH)(μ-pz)] (Mepirizole = 4-Methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine; pz = Pyrazolate), a Novel μ-Pyrazolato-μ-Hydroxo-Dibridged Copper(II) Complex
• Authors of publication: Emilio Escrivà; Julia García-Lozano; José Martínez-Lillo; Hugo Nuñez; Juan Server-Carrió; Lucía Soto; Rosa Carrasco; Joan Cano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8328 - 8336
• a: 15.618 ± 0.002 Å
• b: 15.369 ± 0.003 Å
• c: 16.071 ± 0.003 Å
• α: 90°
• β: 112.25 ± 0.001°
• γ: 90°
• Cell volume: 3570.3 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1243
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No