Information card for entry 4513189

Structure parameters

• Formula: C13 H8 N2 O5
• Calculated formula: C13 H8 N2 O5
• 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: 7.509 ± 0.004 Å
• b: 7.967 ± 0.005 Å
• c: 10.623 ± 0.008 Å
• α: 75.53 ± 0.03°
• β: 83.95 ± 0.05°
• γ: 69.2 ± 0.03°
• Cell volume: 575.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No