Information card for entry 4507112

Structure parameters

• Chemical name: EH-6-65-23 3,5-Me2-4-I-pyrazole, 3,5-(NO2)2-PhCOOH
• Formula: C12 H11 I N4 O6
• Calculated formula: C12 H11 I N4 O6
• 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: 7.1993 ± 0.0005 Å
• b: 7.8251 ± 0.0006 Å
• c: 13.4055 ± 0.001 Å
• α: 93.999 ± 0.003°
• β: 90.564 ± 0.003°
• γ: 96.99 ± 0.003°
• Cell volume: 747.64 ± 0.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No