Information card for entry 4337589

Structure parameters

• Formula: C24 H31 Cu6 N12 O23.5 S2
• Calculated formula: C24 H28 Cu6 N12 O23.5 S2
• Title of publication: Diverse self-assembly from predesigned conformationally flexible pentanuclear clusters observed in a ternary copper(II)-triazolate-sulfoisophthalate system: synthesis, structure, and magnetism.
• Authors of publication: Yang, En-Cui; Zhang, Yuan-Yuan; Liu, Zhong-Yi; Zhao, Xiao-Jun
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 327 - 335
• a: 10.4774 ± 0.0006 Å
• b: 21.9744 ± 0.0012 Å
• c: 19.6644 ± 0.001 Å
• α: 90°
• β: 103.284 ± 0.001°
• γ: 90°
• Cell volume: 4406.3 ± 0.4 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: 0.0626
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No