Information card for entry 7055198

Structure parameters

• Formula: C12 H18 N4 O13 Zn
• Calculated formula: C12 H18 N4 O13 Zn
• SMILES: [Zn](N1C(=O)NC(=O)C(=N\Nc2cc(cc(c2)C(=O)O)C(=O)[O-])\C1=O)([OH2])([OH2])[OH2].O.O.O
• Title of publication: pH dependent synthesis of Zn(ii) and Cd(ii) coordination polymers with dicarboxyl-functionalized arylhydrazone of barbituric acid: photoluminescence properties and catalysts for Knoevenagel condensation
• Authors of publication: Karmakar, Anirban; Paul, Anup; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1535
• a: 7.5088 ± 0.0005 Å
• b: 13.6816 ± 0.0009 Å
• c: 18.8063 ± 0.0012 Å
• α: 90°
• β: 96.493 ± 0.003°
• γ: 90°
• Cell volume: 1919.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No