Information card for entry 7224805

Structure parameters

• Formula: C16 H20 Br2 Hg N8 O S2
• Calculated formula: C16 H16 Br2 Hg N8 O S2
• SMILES: [Hg](Br)(Br)([S]=C1NN=C(N1C)c1ncccc1)[S]=C1NN=C(N1C)c1ncccc1.O
• Title of publication: In situ generation of functionalized 1,2,4-triazole-5-thiones containing pyridine or pyrazine moieties and their coordination to HgII
• Authors of publication: Bermejo, Elena; Castiñeiras, Alfonso; García-Santos, Isabel; Rodríguez-Riobó, Raúl
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3428
• a: 7.7077 ± 0.0006 Å
• b: 16.2385 ± 0.0014 Å
• c: 18.9449 ± 0.0014 Å
• α: 80.783 ± 0.009°
• β: 86.817 ± 0.009°
• γ: 86.277 ± 0.008°
• Cell volume: 2333.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2689
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No