Information card for entry 7051116

Structure parameters

• Formula: C12 H22 N2
• Calculated formula: C12 H22 N2
• SMILES: [nH]1ncc(c1CC(C)(C)C)C(C)(C)C
• Title of publication: The molecular structure of 4-tert-butylpyrazoles in the solid state and in solution: an X-ray, NMR and calorimetric study of the buttressing effect of a 4-tert-butyl substituent
• Authors of publication: Trofimenko, Swiatoslaw; Rheingold, Arnold L.; Liable-Sands, Louise M.; María Claramunt, Rosa; López, Concepción; Dolores Santa María, María; Elguero, Jose
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 819
• a: 18.9969 ± 0.001 Å
• b: 18.9969 ± 0.001 Å
• c: 13.3498 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4817.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No