Information card for entry 1570206

Structure parameters

• Formula: C21 H23 Cu N O9
• Calculated formula: C21 H23 Cu N O9
• Title of publication: Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
• Authors of publication: Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 12984 - 12994
• a: 11.306 ± 0.004 Å
• b: 13.0779 ± 0.0004 Å
• c: 14.8702 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 108.499 ± 0.002°
• Cell volume: 2085.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/b
• Hall space group symbol: -P 2bc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.82656 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No