Information card for entry 2206713

Structure parameters

• Formula: C16 H12 N2 O5
• Calculated formula: C16 H12 N2 O5
• SMILES: c1(c(N(=O)=O)cccc1)C(=O)O.n1(=O)ccc2ccccc2c1
• Title of publication: Isoquinoline 1-oxide‒2-nitrobenzoic acid (1/1)
• Authors of publication: Moreno-Fuquen, Rodolfo; Montaño, Angela Marcela; Atencio, Reinaldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3061 - o3062
• a: 11.639 ± 0.003 Å
• b: 7.235 ± 0.004 Å
• c: 17.206 ± 0.003 Å
• α: 90°
• β: 96.399 ± 0.018°
• γ: 90°
• Cell volume: 1439.9 ± 0.9 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes