Information card for entry 4513190

Structure parameters

• Formula: C13 H8 N2 O5
• Calculated formula: C13 H8 N2 O5
• SMILES: O=C(c1cc(ccc1)N(=O)=O)c1cc(ccc1)N(=O)=O
• Title of publication: Studying the Role of C═O···C═O, C═O···N‒O, and N‒O···N‒O Dipole‒Dipole Interactions in the Crystal Packing of 4-Nitrobenzoic Acid and 3,3′-Dinitrobenzophenone Polymorphs: An Experimental Charge Density Study
• Authors of publication: Thakur, Tejender S.; Singh, Shiv Shankar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3280
• a: 18.94 ± 0.02 Å
• b: 5.029 ± 0.006 Å
• c: 6.071 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 578.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No