Information card for entry 7218105

Structure parameters

• Formula: C36 H38 Cu2 N6 O12
• Calculated formula: C36 H38 Cu2 N6 O12
• SMILES: C1(=O)c2cccc3c2c(ccc3)C(=O)O[Cu]([OH2])([O]=CN(C)C)([n]2c[nH]cc2)OC(=O)c2cccc3c2c(ccc3)C(=O)O[Cu]([n]2c[nH]cc2)(O1)([OH2])[O]=CN(C)C
• Title of publication: Unusual solvent-mediated hydrolysis of dicarboxylate monoester ligands in copper(II) complexes toward simultaneous crystallization of new dicarboxylate derivatives
• Authors of publication: Baruah, Jubaraj Bikash; Kirillov, Alexander M.; Nath, Jayanta K.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 11.9671 ± 0.0008 Å
• b: 13.722 ± 0.0006 Å
• c: 12.2072 ± 0.0008 Å
• α: 90°
• β: 112.352 ± 0.008°
• γ: 90°
• Cell volume: 1854 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No