Information card for entry 1576252

Structure parameters

• Common name: SIMOF-5
• Formula: C58 H10 Cu12 O48
• Calculated formula: C58 H10 Cu12 O48
• 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: 15.66 ± 0.004 Å
• b: 15.511 ± 0.005 Å
• c: 17.028 ± 0.003 Å
• α: 90°
• β: 116.83 ± 0.02°
• γ: 90°
• Cell volume: 3690.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.7362
• Residual factor for significantly intense reflections: 0.1574
• Weighted residual factors for significantly intense reflections: 0.3384
• Weighted residual factors for all reflections included in the refinement: 0.447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.501
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No