Information card for entry 2013807

Structure parameters

• Common name: N-(4-Nitrophenyl)benzamide-2-carboxylic acid, orthorhombic polymorph
• Chemical name: 2-(4-nitrophenylaminocarbonyl)benzoic acid
• Formula: C14 H10 N2 O5
• Calculated formula: C14 H10 N2 O5
• SMILES: N(C(=O)c1c(cccc1)C(=O)O)c1ccc(cc1)N(=O)=O
• Title of publication: π-Stacked hydrogen-bonded dimers in 2-(2-nitrophenylaminocarbonyl)benzoic acid, and hydrogen-bonded sheets in orthorhombic and monoclinic polymorphs of 2-(4-nitrophenylaminocarbonyl)benzoic acid
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o120 - o124
• a: 3.9188 ± 0.0002 Å
• b: 12.6896 ± 0.0006 Å
• c: 27.7029 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1377.61 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes