Information card for entry 4127288

Structure parameters

• Formula: C13 H6 Cu F N O4
• Calculated formula: C13 H6 Cu F N O4
• Title of publication: Enhanced Gas Uptake in a Microporous Metal-Organic Framework <i>via</i> a Sorbate Induced-Fit Mechanism.
• Authors of publication: Yu, Mei-Hui; Space, Brian; Franz, Douglas; Zhou, Wei; He, Chaohui; Li, Libo; Krishna, Rajamani; Chang, Ze; Li, Wei; Hu, Tong-Liang; Bu, Xian-He
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 10.4862 ± 0.0002 Å
• b: 10.5374 ± 0.0003 Å
• c: 15.0449 ± 0.0004 Å
• α: 90°
• β: 106.838 ± 0.003°
• γ: 90°
• Cell volume: 1591.15 ± 0.07 ų
• Cell temperature: 298 ± 0.1 K
• Ambient diffraction temperature: 298 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No