Information card for entry 7250625

Structure parameters

• Formula: C19.5 H13.5 Cu F4.5 N6 O4 S
• Calculated formula: C19.5 H13.5 Cu F4.5 N6 O4 S
• Title of publication: Synthesis and structural characterisation of CuII-based MOFs constructed by combining functionalised 1,4-bis(1H-imidazol-1-Yl)benzene ligands with copper sulfate
• Authors of publication: Bresciani, Giulio; Guelfi, Massimo; Dosa, Melodj; Guiotto, Virginia; Crocellà, Valentina; Lessi, Marco; Taddei, Marco
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 4071 - 4080
• a: 9.9888 ± 0.0005 Å
• b: 11.4316 ± 0.0005 Å
• c: 12.6577 ± 0.0007 Å
• α: 104.81 ± 0.002°
• β: 94.908 ± 0.002°
• γ: 102.704 ± 0.002°
• Cell volume: 1347.64 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No