Information card for entry 2014390

Structure parameters

• Chemical name: Methyl 3,5-dinitrobenzoate
• Formula: C8 H6 N2 O6
• Calculated formula: C8 H6 N2 O6
• SMILES: O=C(OC)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K
• Authors of publication: Vasconcelos, Thatyana R. A.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o26 - o29
• a: 4.5664 ± 0.0004 Å
• b: 18.727 ± 0.002 Å
• c: 10.8416 ± 0.001 Å
• α: 90°
• β: 101.787 ± 0.006°
• γ: 90°
• Cell volume: 907.57 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes