Information card for entry 4507107

Structure parameters

• Chemical name: EH-01-25-06 3,5-(NO2)2-PhCOOH, 4-I-pyrazole
• Formula: C10 H7 I N4 O6
• Calculated formula: C10 H7 I N4 O6
• SMILES: Ic1cn[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: 10.1937 ± 0.0006 Å
• b: 11.2088 ± 0.0006 Å
• c: 13.1357 ± 0.0007 Å
• α: 111.112 ± 0.002°
• β: 108.116 ± 0.002°
• γ: 92.381 ± 0.002°
• Cell volume: 1310.62 ± 0.13 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: 0.0257
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No