Information card for entry 4507113

Structure parameters

• Chemical name: EH-4-90-1 pyrazole, 3,5-Cl2-PhCOOH
• Formula: C17 H12 Cl4 N2 O4
• Calculated formula: C17 H12 Cl4 N2 O4
• SMILES: Clc1c(C(=O)[O-])c(Cl)ccc1.Clc1c(C(=O)O)c(Cl)ccc1.[nH]1[nH+]ccc1
• Title of publication: Modulating Supramolecular Reactivity Using Covalent “Switches” on a Pyrazole Platform
• Authors of publication: Aakeröy, Christer B.; Hurley, Evan P.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5806
• a: 7.7111 ± 0.0012 Å
• b: 9.6247 ± 0.0014 Å
• c: 14.275 ± 0.002 Å
• α: 73.355 ± 0.008°
• β: 89.353 ± 0.009°
• γ: 68.778 ± 0.007°
• Cell volume: 941.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No