Information card for entry 7224807

Structure parameters

• Formula: C18 H18 Hg N8 S2
• Calculated formula: C18 H18 Hg N8 S2
• 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: 13.282 ± 0.002 Å
• b: 18.98 ± 0.004 Å
• c: 8.27 ± 0.003 Å
• α: 90°
• β: 90.328 ± 0.008°
• γ: 90°
• Cell volume: 2084.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2068
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No