Information card for entry 8102685

Structure parameters

• Chemical name: (hydrogen 5-tert-butylisophthalato)-(5-tert- butylisophthalato)~0.5~-(2,5-bis(4-pyridyl)-1,3,4-thiadiazole) copper(II), [Cu(C~12~H~13~O~4~) (C~12~H~12~O~4~)~0.5~(C~12~H~8~N~4~S)]
• Formula: C30 H27 Cu N4 O6 S
• Calculated formula: C30 H27 Cu N4 O6 S
• Title of publication: Crystal structure of (hydrogen 5-tert-butylisophthalato)-hemi(5-tert-butylisophthalato)-[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]copper(II), Cu(C12H13O4)(C12H12O4)0.5(C12H8N4S)
• Authors of publication: Xiao-Dong Li; Zhi-Jie Shi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 393
• a: 14.693 ± 0.003 Å
• b: 18.784 ± 0.004 Å
• c: 21.396 ± 0.005 Å
• α: 90°
• β: 90.068 ± 0.003°
• γ: 90°
• Cell volume: 5905 ± 2 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: 0.0626
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No