Information card for entry 2226400

Structure parameters

• Chemical name: Di-μ-nicotinamide-κ^2^<i>O</i>:<i>N</i>^1^;κ^2^<i>N</i>^1^:<i>O</i>- bis[aquabis(4-methoxybenzoato-κ<i>O</i>)copper(II)]
• Formula: C44 H44 Cu2 N4 O16
• Calculated formula: C44 H44 Cu2 N4 O16
• SMILES: C(=O)(O[Cu]1([n]2cccc(c2)C(N)=[O][Cu]([n]2cccc(c2)C(N)=[O]1)(OC(=O)c1ccc(cc1)OC)(OC(=O)c1ccc(OC)cc1)[OH2])(OC(=O)c1ccc(OC)cc1)[OH2])c1ccc(cc1)OC
• Title of publication: Di-μ-nicotinamide-κ^2^<i>O</i>:<i>N</i>^1^;κ^2^<i>N</i>^1^:<i>O</i>-bis[aquabis(4-methoxybenzoato-κ<i>O</i>)copper(II)]
• Authors of publication: Hökelek, Tuncer; Süzen, Yasemin; Tercan, Barış; Tenlik, Erdinç; Necefoğlu, Hacali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m807 - m808
• a: 14.1707 ± 0.0003 Å
• b: 8.4319 ± 0.0002 Å
• c: 18.0225 ± 0.0003 Å
• α: 90°
• β: 95.847 ± 0.002°
• γ: 90°
• Cell volume: 2142.23 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes