Information card for entry 1100146

Structure parameters

• Formula: C9 H12 Cl2 Cu N4 O3
• Calculated formula: C9 H12 Cl2 Cu N4 O3
• SMILES: [Cu]1([OH2])(Cl)(Cl)[O]=C2NC(=O)N(C)c3c2[n]1c(C)c(C)n3
• Authors of publication: Esther R. Acuna-Cueva; Rene Faure; Nuria A. Illan-Cabeza; Sonia B. Jimenez-Pulido; Miguel N. Moreno-Carretero; Miguel Quiros
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2003
• Journal volume: 351
• Pages of publication: 356 - 362
• a: 8.8152 ± 0.001 Å
• b: 10.0526 ± 0.0012 Å
• c: 15.344 ± 0.002 Å
• α: 90°
• β: 91.521 ± 0.009°
• γ: 90°
• Cell volume: 1359.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No