Information card for entry 4507105

Structure parameters

• Chemical name: EH-4-97-4 4-Br-pyrazole, 3,5-(NO2)2-PhCOOH
• Formula: C10 H7 Br N4 O6
• Calculated formula: C10 H7 Br N4 O6
• SMILES: Brc1cn[nH]c1.c1(C(=O)O)cc(N(=O)=O)cc(N(=O)=O)c1
• 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: 7.6597 ± 0.0009 Å
• b: 13.4779 ± 0.0016 Å
• c: 13.7575 ± 0.0016 Å
• α: 117.048 ± 0.004°
• β: 90.413 ± 0.005°
• γ: 90.972 ± 0.004°
• Cell volume: 1264.6 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No