Information card for entry 7213267

Structure parameters

• Formula: C13 H10 N2 O4
• Calculated formula: C13 H10 N2 O4
• SMILES: O=C1/C(C=CC=C1O)=C\Nc1ccc(N(=O)=O)cc1
• Title of publication: Tautomerism in Schiff bases derived from 3-hydroxysalicylaldehyde. Combined X-ray diffraction, solution and solid state NMR study
• Authors of publication: Pizzala, Helene; Carles, Micheline; Stone, William E. E.; Thevand, Andre
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 935
• a: 7.005 ± 0.001 Å
• b: 7.18 ± 0.001 Å
• c: 12.018 ± 0.001 Å
• α: 83.21 ± 0.01°
• β: 79.16 ± 0.01°
• γ: 72.66 ± 0.01°
• Cell volume: 565.44 ± 0.13 ų
• Cell temperature: 298 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: 0.136
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections: 1.266
• Goodness-of-fit parameter for significantly intense reflections: 1.445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.445
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No