Information card for entry 4506643

Structure parameters

• Formula: C16 H28 Cd Cl2 N4 O11
• Calculated formula: C16 H28 Cd Cl2 N4 O11
• SMILES: [Cd]123([O](CCn4[n]2c(cc4C)C)CC[O]1CCn1[n]3c(cc1C)C)(OCl(=O)(=O)=O)[OH2].Cl(=O)(=O)(=O)[O-]
• Title of publication: Anion Influence on the Structure ofN,O-Hybrid Pyrazole ZnII, CdII, and HgIIComplexes. Synthesis, Characterization, and Theoretical Studies
• Authors of publication: Guerrero, Miguel; Pons, Josefina; Ros, Josep; Font-Bardia, Mercè; Branchadell, Vicenç
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3700
• a: 10.267 ± 0.003 Å
• b: 14.302 ± 0.003 Å
• c: 17.097 ± 0.004 Å
• α: 90°
• β: 95.02 ± 0.02°
• γ: 90°
• Cell volume: 2500.9 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4506374
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No