Information card for entry 4507111

Structure parameters

• Chemical name: EH-6-65-6 (3,5-Me2-4-Cl-pyrazole)2, 2,4-(NO2)2-PhCOOH
• Formula: C17 H18 Cl2 N6 O6
• Calculated formula: C17 H18 Cl2 N6 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: 9.3369 ± 0.0018 Å
• b: 10.489 ± 0.002 Å
• c: 11.923 ± 0.002 Å
• α: 77.852 ± 0.012°
• β: 75.218 ± 0.011°
• γ: 68.606 ± 0.012°
• Cell volume: 1042.3 ± 0.3 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: 0.0918
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No