Information card for entry 2242932

Structure parameters

• Chemical name: Hexa-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^8^<i>O</i>:<i>O</i>'; 3:4κ^2^<i>O</i>:<i>O</i>'-dimethanol-1κ<i>O</i>,2κ<i>O</i>-bis[<i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide]-1κ^3^<i>N</i>,<i>N</i>',<i>N</i>''; 4κ^3^<i>N</i>,<i>N</i>',<i>N</i>''-tetracopper(II) methanol disolvate
• Formula: C44 H52 Cu4 N8 O18
• Calculated formula: C44 H52 Cu4 N8 O18
• SMILES: [Cu]12([OH]C)([O]=C(O[Cu]3456[Cu](OC(=[O][Cu]78([OH]C)[n]9c(cncc9)C(=O)N7c7c9[n]8cccc9ccc7)C)([O]=C(O6)C)(OC(=[O]5)C)([O]=C(O3)C)OC(=[O]4)C)C)[n]3c(cncc3)C(=O)N1c1c3[n]2cccc3ccc1.OC.OC
• Title of publication: The crystal structures of the ligand <i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetranuclear copper(II) complex
• Authors of publication: Cati, Dilovan S.; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 755 - 761
• a: 8.1485 ± 0.0007 Å
• b: 11.2132 ± 0.0009 Å
• c: 14.2662 ± 0.0012 Å
• α: 98.352 ± 0.009°
• β: 93.668 ± 0.01°
• γ: 103.578 ± 0.009°
• Cell volume: 1247.11 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes