Information card for entry 2204019

Structure parameters

• Chemical name: 2-tert-Butyl-4,6-dinitrophenol
• Formula: C10 H12 N2 O5
• Calculated formula: C10 H12 N2 O5
• SMILES: c1(O)c(C(C)(C)C)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: 2-<i>tert</i>-Butyl-4,6-dinitrophenol
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1288 - o1289
• a: 9.974 ± 0.002 Å
• b: 10.575 ± 0.002 Å
• c: 11.547 ± 0.002 Å
• α: 90°
• β: 112.9 ± 0.03°
• γ: 90°
• Cell volume: 1121.9 ± 0.4 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: 0.0775
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes