Information card for entry 8102788

Structure parameters

• Formula: C48 H42 N8 O8 S2 Zn
• Calculated formula: C48 H42 N8 O8 S2 Zn
• Title of publication: Crystal structure of catena-bis(hydrogen 5-tert-butylisophthalato)-[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]zinc(II) — 2,5-bis(4-pyridyl)-1,3,4-thiadiazole (1:1), Zn(C12H13O4)2(C12H8N4S) · C12H8N4S
• Authors of publication: Ya-Zhou Xu; Wei-Ping Tang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 444
• a: 7.203 ± 0.0009 Å
• b: 17.855 ± 0.002 Å
• c: 37.092 ± 0.004 Å
• α: 90°
• β: 94.22 ± 0.002°
• γ: 90°
• Cell volume: 4757.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No