Information card for entry 7102953

Structure parameters

• Formula: C7 H6 N4 S
• Calculated formula: C7 H6 N4 S
• SMILES: S=C1NN=C(N1)c1ccncc1
• Title of publication: Controllable preparation of Zn(II) coordination polymers: unusual solvothermal formation of a LiGe-type framework directed by in situ S-S coupling of 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol.
• Authors of publication: Chen, Xu-Dong; Wu, Hui-Fang; Du, Miao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 11
• Pages of publication: 1296 - 1298
• a: 26.767 ± 0.004 Å
• b: 3.9631 ± 0.0006 Å
• c: 17.583 ± 0.003 Å
• α: 90°
• β: 125.024 ± 0.002°
• γ: 90°
• Cell volume: 1527.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No