Information card for entry 7102954

Structure parameters

• Formula: C14 H14 N8 O2 S2
• Calculated formula: C14 H14 N8 O2 S2
• SMILES: S(Sc1[nH]nc(n1)c1ccncc1)c1[nH]nc(n1)c1ccncc1.O.O
• 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: 15.643 ± 0.002 Å
• b: 7.658 ± 0.0011 Å
• c: 15.707 ± 0.002 Å
• α: 90°
• β: 108.45 ± 0.002°
• γ: 90°
• Cell volume: 1784.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No