Information card for entry 4120101

Structure parameters

• Formula: C21 H16 Cu N4 O5
• Calculated formula: C21 H16 Cu N4 O5
• Title of publication: Post-synthetic Structural Processing in a Metal-Organic Framework Material as a Mechanism for Exceptional CO2/N2 Selectivity
• Authors of publication: Witold M. Bloch; Ravichandar Babarao; Matthew R. Hill; Christian J. Doonan; Christopher J. Sumby
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10441 - 10448
• a: 9.9995 ± 0.0003 Å
• b: 19.259 ± 0.0004 Å
• c: 15.3449 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2955.13 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No