Information card for entry 4507106

Structure parameters

• Chemical name: EH-1-25-05 4-CN-PhCOOH, 4-I-pyrazole
• Formula: C11 H8 I N3 O2
• Calculated formula: C11 H8 I N3 O2
• SMILES: Ic1cn[nH]c1.c1(ccc(cc1)C#N)C(=O)O
• 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: 6.7767 ± 0.0005 Å
• b: 8.0047 ± 0.0006 Å
• c: 11.1806 ± 0.001 Å
• α: 83.315 ± 0.004°
• β: 77.745 ± 0.004°
• γ: 85.862 ± 0.004°
• Cell volume: 587.94 ± 0.08 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: 0.0306
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No