Information card for entry 2016249

Structure parameters

• Chemical name: trans-Diaquabis(3-hydroxybenzoato-κO^1^)bis(nicotinamide-κN^1^)copper(II)
• Formula: C26 H26 Cu N4 O10
• Calculated formula: C26 H26 Cu N4 O10
• SMILES: c1ccc(c[n]1[Cu]([OH2])([OH2])(OC(=O)c1cc(O)ccc1)([n]1cccc(c1)C(=O)N)OC(=O)c1cc(O)ccc1)C(=O)N
• Title of publication: <i>trans</i>-Diaquabis(3-hydroxybenzoato-κ<i>O</i>^1^)bis(nicotinamide-κ<i>N</i>^1^)copper(II)
• Authors of publication: Şahin, Onur; Büyükgüngör, Orhan; Köse, Dursun Ali; Necefoglu, Hacali
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m510 - m512
• a: 7.2667 ± 0.0007 Å
• b: 17.802 ± 0.0014 Å
• c: 10.8166 ± 0.001 Å
• α: 90°
• β: 113.706 ± 0.007°
• γ: 90°
• Cell volume: 1281.2 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0328
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes