Information card for entry 8102600

Structure parameters

• Formula: C17 H15 Cu2 N17 O12 S12
• Calculated formula: C17 H15 Cu2 N17 O12 S12
• Title of publication: Crystal structure of tris{2,2'-[1,2-[methylenebis(thio)]-bis[1,3,4-thiadiazole]]}copper(II) tetranitrate — acetonitrile (1:1), Cu2(C5H4N4S4)3(NO3)4 · CH3CN
• Authors of publication: Jian-Hua Qin; Pu-Zhou Hu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 60
• a: 10.8052 ± 0.0007 Å
• b: 12.2282 ± 0.0008 Å
• c: 16.9267 ± 0.0011 Å
• α: 85.757 ± 0.001°
• β: 78.075 ± 0.001°
• γ: 70.174 ± 0.001°
• Cell volume: 2058.5 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No