Information card for entry 8103239

Structure parameters

• Formula: C46 H32 Cu2 N28 O30 S16
• Calculated formula: C46 H32 Cu2 N28 O30 S16
• Title of publication: Crystal structure of catena-bis[2,2'-(methylenedithio)-bis(1,3,4-thiadiazole)]bis(2,4,6-trinitrophenolate)copper(II) — methanol (1:1), Cu(C5H4S4N4)2(C6H2N3O7)2 • CH3OH
• Authors of publication: Shi-Hui Li; Yong Li; Pu-Zhou Hu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 467
• a: 23.767 ± 0.003 Å
• b: 9.1021 ± 0.0012 Å
• c: 19.558 ± 0.003 Å
• α: 90°
• β: 113.365 ± 0.002°
• γ: 90°
• Cell volume: 3884 ± 0.9 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: 0.0697
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No