Information card for entry 1518320

Structure parameters

• Formula: C28 H19 Cd Cl N6 O6
• Calculated formula: C28 H19 Cd Cl N6 O6
• SMILES: [Cd]123(OC(=O)c4[n]3[nH]cc4)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.Cl(=O)(=O)(=O)[O-]
• Title of publication: Three d10 metal coordination compounds based on pyrazole-3-carboxylic acid showing mixed-ligand characteristic: Syntheses, crystal structures, and photoluminescent properties
• Authors of publication: Liu, Guang-Ning; Zhu, Wen-Juan; Chu, Ya-Nan; Li, Cuncheng
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2015
• Journal volume: 425
• Pages of publication: 28 - 35
• a: 15.0658 ± 0.0005 Å
• b: 13.145 ± 0.0003 Å
• c: 15.5206 ± 0.0005 Å
• α: 90°
• β: 112.932 ± 0.004°
• γ: 90°
• Cell volume: 2830.78 ± 0.17 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: 0.0812
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No