Information card for entry 4503644

Structure parameters

• Formula: C2 H2 Br Cd N3 O0 S
• Calculated formula: C2 H2 Br Cd N3 S
• 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: 10.877 ± 0.003 Å
• b: 7.937 ± 0.003 Å
• c: 14.299 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.4 ± 0.7 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No