Information card for entry 4124754

Structure parameters

• Common name: Fe-CAT-420
• Formula: C52 H60 Fe4 N6 O20.33 S1.73
• Calculated formula: C52 H60 Fe4 N6 O20.334 S1.734
• Title of publication: Three-Dimensional Metal-Catecholate Frameworks and Their Ultrahigh Proton Conductivity.
• Authors of publication: Nguyen, Nhung T. T.; Furukawa, Hiroyasu; Gándara, Felipe; Trickett, Christopher A.; Jeong, Hyung Mo; Cordova, Kyle E.; Yaghi, Omar M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15394 - 15397
• a: 17.8048 ± 0.0005 Å
• b: 17.8048 ± 0.0005 Å
• c: 17.8048 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5644.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No