Information card for entry 2014392

Structure parameters

• Chemical name: Benzyl 3,5-dinitrobenzoate?
• Formula: C14 H10 N2 O6
• Calculated formula: C14 H10 N2 O6
• SMILES: O=C(OCc1ccccc1)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: 20.8531 ± 0.0005 Å
• b: 20.8531 ± 0.0005 Å
• c: 6.0377 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2625.5 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes