Information card for entry 7702908

Structure parameters

• Formula: C19 H24 Cu N6 O6
• Calculated formula: C16 H17 Cu N5 O5
• Title of publication: rtl-M-MOFs (M = Cu, Zn) with a T-shaped bifunctional pyrazole-isophthalate ligand showing flexibility and S-shaped Type F-IV sorption isotherms with high saturation uptakes for M = Cu.
• Authors of publication: Millan, Simon; Gil-Hernández, Beatriz; Milles, Erik; Gökpinar, Serkan; Makhloufi, Gamall; Schmitz, Alexa; Schlüsener, Carsten; Janiak, Christoph
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 8057 - 8067
• a: 12.7515 ± 0.0016 Å
• b: 12.8834 ± 0.0016 Å
• c: 13.5198 ± 0.0016 Å
• α: 90°
• β: 107.355 ± 0.007°
• γ: 90°
• Cell volume: 2120 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1311
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No