Information card for entry 4511470

Structure parameters

• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: O=N(=O)c1ccc(C(=O)[O-])cc1.[nH+]1c(N)cccc1
• Title of publication: Achiral Benzoic Acid Derivatives as Chiral Cocrystal Building Blocks in Supramolecular Chemistry: Adducts with Organic Amines
• Authors of publication: Tan, Ting-Feng; Han, Jie; Pang, Mei-Li; Song, Hai-Bin; Ma, Yu-Xin; Meng, Ji-Ben
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1186
• a: 8.175 ± 0.004 Å
• b: 6.719 ± 0.003 Å
• c: 11.189 ± 0.005 Å
• α: 90°
• β: 98.991 ± 0.006°
• γ: 90°
• Cell volume: 607 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No