Information card for entry 1576253

Structure parameters

• Common name: SIMOF-5
• Formula: C16.5 H9.45 Cu3 N0.5 O14.5
• Calculated formula: C16.5 H9.445 Cu3 N0.5 O14.5
• Title of publication: A flexible copper MOF as a carboxylate-specific crystalline sponge for structure solution using X-ray and electron diffraction.
• Authors of publication: Main, Russell; Rainer, Daniel N.; Bauzá, Marta; Ettlinger, Romy; Kelly, Nicole L.; Coles, Simon; Ashbrook, Sharon Elizabeth; Morris, Russell
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 17.071 ± 0.003 Å
• b: 20.985 ± 0.004 Å
• c: 16.56 ± 0.003 Å
• α: 90°
• β: 115.245 ± 0.003°
• γ: 90°
• Cell volume: 5365.8 ± 1.7 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.1616
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.3228
• Weighted residual factors for all reflections included in the refinement: 0.3488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No