Information card for entry 8102677

Structure parameters

• Formula: C42 H34 N8 O10 S2 Zn
• Calculated formula: C42 H34 N8 O10 S2 Zn
• Title of publication: Crystal structure of bis[(hydrogen 5-methylisophthalato)-(2,5-bis(4-pyridyl)-1,3,4-thiadiazole)]zinc(II) dihydrate, Zn(C9H7O4)2(C12H8N4S)2 · 2H2O
• Authors of publication: Guan-Feng Li; Xin-Hong Chang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 31
• a: 35.004 ± 0.004 Å
• b: 8.1439 ± 0.0009 Å
• c: 15.7788 ± 0.0017 Å
• α: 90°
• β: 112.011 ± 0.001°
• γ: 90°
• Cell volume: 4170.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No