Information card for entry 4507110

Structure parameters

• Chemical name: EH-4-45-3 3,5-Me2-4-Br-pyrazole, 3,5-(NO2)2-PhCOOH
• Formula: C12 H11 Br N4 O6
• Calculated formula: C12 H11 Br N4 O6
• SMILES: Brc1c(n[nH]c1C)C.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: 6.4192 ± 0.0007 Å
• b: 8.0239 ± 0.0008 Å
• c: 28.206 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No