Information card for entry 4507115

Structure parameters

• Chemical name: EH-3-94-1 3,5-Me2-pyrazole, 3,5-dinitrobenzoic acid hydrate
• Formula: C12 H14 N4 O7
• Calculated formula: C12 H14 N4 O7
• SMILES: O.[nH]1[nH+]c(cc1C)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: 8.6114 ± 0.0004 Å
• b: 6.2504 ± 0.0003 Å
• c: 27.4741 ± 0.0013 Å
• α: 90°
• β: 94.822 ± 0.003°
• γ: 90°
• Cell volume: 1473.55 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No