Information card for entry 7706530

Structure parameters

• Formula: C31 H36 Cu N6 O4
• Calculated formula: C31 H36 Cu N6 O4
• Title of publication: Modulation of CO₂ adsorption in novel pillar-layered MOFs based on carboxylate-pyrazole flexible linker.
• Authors of publication: Lancheros, Andrés; Goswami, Subhadip; Mian, Mohammad Rasel; Zhang, Xuan; Zarate, Ximena; Schott, Eduardo; Farha, Omar K.; Hupp, Joseph T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 2880 - 2890
• a: 9.3159 ± 0.0002 Å
• b: 26.0056 ± 0.0004 Å
• c: 13.1078 ± 0.0002 Å
• α: 90°
• β: 101.233 ± 0.002°
• γ: 90°
• Cell volume: 3114.73 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No