Information card for entry 4135125

Structure parameters

• Formula: C39 H23 Cu2 N O10
• Calculated formula: C39 H20 Cu2 N O12
• Title of publication: A pseudo five-fold symmetrical ligand drives geometric frustration in porous metal-organic and hydrogen bonded frameworks.
• Authors of publication: Haase, Frederik; Craig, Gavin A.; Bonneau, Mickaele; Sugimoto, Kunihisa; Furukawa, Shuhei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 28.6889 ± 0.0003 Å
• b: 21.166 ± 0.0002 Å
• c: 14.4751 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8789.7 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No