Information card for entry 7705350

Structure parameters

• Formula: C27 H29 Cu N5 O5
• Calculated formula: C27 H29 Cu N5 O5
• 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: 10.0436 ± 0.0008 Å
• b: 17.2646 ± 0.0014 Å
• c: 17.3187 ± 0.0014 Å
• α: 90°
• β: 105.201 ± 0.004°
• γ: 90°
• Cell volume: 2898 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.1003
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2338
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No