Information card for entry 7705351

Structure parameters

• Formula: C24 H39.94 Cu N4 O12.96
• Calculated formula: C24 H39.936 Cu N4 O12.968
• Title of publication: Increase of network hydrophilicity from sql to lvt supramolecular isomers of Cu-MOFs with the bifunctional 4-(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl)benzoate linker.
• Authors of publication: Menzel, Saskia; Millan, Simon; Höfert, Simon-Patrick; Nuhnen, Alexander; Gökpinar, Serkan; Schmitz, Alexa; Janiak, Christoph
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 36
• Pages of publication: 12854 - 12864
• a: 23.2432 ± 0.0012 Å
• b: 23.2432 ± 0.0012 Å
• c: 11.913 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6436 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No