Information card for entry 4507114

Structure parameters

• Chemical name: EH-3-93-7 pyrazole, [(NO2)2-PhCOOH]2
• Formula: C17 H12 N6 O12
• Calculated formula: C17 H12 N6 O12
• 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: 7.1717 ± 0.0006 Å
• b: 13.2773 ± 0.0012 Å
• c: 20.7542 ± 0.0016 Å
• α: 90°
• β: 92.463 ± 0.004°
• γ: 90°
• Cell volume: 1974.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No