Information card for entry 4504292

Structure parameters

• Chemical name: 2-Carboxylic Acid-4-Nitropyridine-1-Oxide
• Formula: C6 H4 N2 O5
• Calculated formula: C6 H4 N2 O5
• SMILES: c1(cc(ccn1=O)N(=O)=O)C(=O)O
• Title of publication: Syntheses, Crystal Growths, and Nonlinear Optical Properties for 2-Carboxylic acid-4-nitropyridine-1-oxide Crystals with Two Different Arrangements of Chromophores
• Authors of publication: Wu, Wenshi; Wu, Dongsheng; Cheng, Wendan; Zhang, Hao; Dai, Jincao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2316
• a: 5.5509 ± 0.0003 Å
• b: 9.8139 ± 0.0007 Å
• c: 13.2554 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 722.1 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No