Information card for entry 2235843

Structure parameters

• Chemical name: <i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]- μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'- [dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>- (pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>']
• Formula: C64 H48 Cu3 N6 O14
• Calculated formula: C64 H48 Cu3 N6 O14
• SMILES: [Cu]([n]1ccc(NC(=O)c2cnccc2)cc1)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[n]1ccc(cc1)NC(=O)c1c[n](ccc1)[Cu]1234[Cu]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)(OC(=[O]4)c1ccccc1)[n]1cc(ccc1)C(=O)Nc1cc[n](cc1)[Cu](OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[n]1ccc(cc1)NC(=O)c1c[n](ccc1)[Cu]1234[Cu]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)OC(=[O]4)c1ccccc1
• Title of publication: <i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'-[dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>']
• Authors of publication: Kraft, Peter E.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1049 - m1050
• a: 8.9183 ± 0.0007 Å
• b: 11.3348 ± 0.0009 Å
• c: 15.5534 ± 0.0012 Å
• α: 85.471 ± 0.001°
• β: 75.804 ± 0.001°
• γ: 75.007 ± 0.001°
• Cell volume: 1472.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes