Information card for entry 4034465

Structure parameters

• Formula: C11 H12 N2 O5
• Calculated formula: C11 H12 N2 O5
• SMILES: O=N(=O)c1c(c(N(=O)=O)cc(c1)C=O)C(C)(C)C
• Title of publication: Synthesis and Prior Misidentification of 4-<i>tert</i>-Butyl-2,6-dinitrobenzaldehyde.
• Authors of publication: Martin, Daniel J.; Mercado, Brandon Q.; Mayer, James M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12172 - 12176
• a: 9.4352 ± 0.001 Å
• b: 8.4152 ± 0.0009 Å
• c: 14.7368 ± 0.0017 Å
• α: 90°
• β: 97.276 ± 0.011°
• γ: 90°
• Cell volume: 1160.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No