Information card for entry 4034466

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(C)(C)C)C=O
• 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: 18.7889 ± 0.0011 Å
• b: 10.5423 ± 0.0006 Å
• c: 11.6936 ± 0.0007 Å
• α: 90°
• β: 91.857 ± 0.005°
• γ: 90°
• Cell volume: 2315 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No