Information card for entry 4503647

Structure parameters

• Formula: C12 H19 Cd N5 O9 S
• Calculated formula: C12 H19 Cd N5 O9 S
• SMILES: [Cd]1234([S]=C5NC=NN5)OC(=O)C[N]2(CC[N]3(CC(=[O]1)O)CC(=O)O4)CC(=O)O.O
• Title of publication: Anion-Induced Coordination Versatility of 1H-1,2,4-Triazole-3-thiol (HtrzSH) Affording a New Hybrid System of Cadmium(II) Polymers: Synthesis, Structure, and Luminescent Properties
• Authors of publication: Zhang, Rui-Bo; Li, Zhao-Ji; Cheng, Jian-Kai; Qin, Ye-Yan; Zhang, Jian; Yao, Yuan-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2562
• a: 15.598 ± 0.006 Å
• b: 7.684 ± 0.003 Å
• c: 15.932 ± 0.006 Å
• α: 90°
• β: 104.432 ± 0.006°
• γ: 90°
• Cell volume: 1849.3 ± 1.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0204
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No