Information card for entry 2240482

Structure parameters

• Chemical name: Di-μ-hydroxido-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] naphthalene-2,6-dicarboxylate hexahydrate
• Formula: C36 H40 Cu2 N4 O14
• Calculated formula: C36 H40 Cu2 N4 O14
• SMILES: c1(ccc2c(c1)ccc(c2)C(=O)[O-])C(=O)[O-].c1ccc2c3[n]1[Cu]1([n]4cccc(c34)cc2)([OH2])[OH][Cu]2([n]3cccc4ccc5ccc[n]2c5c34)([OH]1)[OH2].O.O.O.O.O.O
• Title of publication: Crystal structure of di-μ-hydroxido-bis[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] naphthalene-2,6-dicarboxylate hexahydrate
• Authors of publication: Arias-Zárate, Daniela; Ballesteros-Rivas, María Fernanda; Toscano, Rubén A.; Valdés-Martínez, Jesús
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 360 - 362
• a: 9.3626 ± 0.0016 Å
• b: 10.5812 ± 0.0018 Å
• c: 18.648 ± 0.003 Å
• α: 90°
• β: 100.961 ± 0.003°
• γ: 90°
• Cell volume: 1813.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes