Information card for entry 4337587

Structure parameters

• Formula: C12 H18 Cu3.5 N6 O13.5 S
• Calculated formula: C12 H15 Cu3.5 N6 O13.5 S
• 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: 7.4565 ± 0.0008 Å
• b: 17.0215 ± 0.0017 Å
• c: 17.1578 ± 0.0017 Å
• α: 90°
• β: 97.28 ± 0.002°
• γ: 90°
• Cell volume: 2160.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No