Information card for entry 2022541

Structure parameters

• Chemical name: Poly[[bis(μ~3~-benzene-1,3,5-tricarboxylato)bis[μ~3~-1,3,5-tris(2-methylimidazol-1-yl)benzene]tricopper(II)] hexahydrate]
• Formula: C54 H42 Cu3 N12 O12
• Calculated formula: C54 H42 Cu3 N12 O12
• Title of publication: Synthesis, crystal structure and photocatalytic properties of a three-dimensional copper(II) metal–organic framework based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
• Authors of publication: Chen, Hui-Ru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 22.27 ± 0.02 Å
• b: 22.27 ± 0.02 Å
• c: 22.27 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11045 ± 17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No