Information card for entry 2208356

Structure parameters

• Chemical name: trans-diaquabis(N,N-diethylnicotinamide-κN)bis(3-methoxysalicylato- κO)copper(II) dihydrate
• Formula: C36 H50 Cu N4 O14
• Calculated formula: C36 H50 Cu N4 O14
• SMILES: c1c(ccc[n]1[Cu]([OH2])(OC(=O)c1c(O)c(OC)ccc1)([n]1cc(ccc1)C(=O)N(CC)CC)([OH2])OC(=O)c1c(O)c(OC)ccc1)C(=O)N(CC)CC.O.O
• Title of publication: An enriched hydrogen-bond system in <i>trans</i>-diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)bis(3-methoxysalicylato-κ<i>O</i>)copper(II) dihydrate
• Authors of publication: Moncol, Jan; Púčeková, Zuzana; Lis, Tadeusz; Valigura, Dušan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m448 - m450
• a: 8.544 ± 0.002 Å
• b: 12.558 ± 0.003 Å
• c: 18.617 ± 0.005 Å
• α: 90°
• β: 96.63 ± 0.03°
• γ: 90°
• Cell volume: 1984.2 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes