Information card for entry 1514927

Structure parameters

• Formula: C16 H11 N O5
• Calculated formula: C16 H11 N O5
• SMILES: [O-]C1=C(O)C(=O)C1=O.O=C(c1cc[nH+]cc1)c1ccccc1
• Title of publication: Matrixes in UV-MALDI mass spectrometry ‒ crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids
• Authors of publication: Ivanova, Bojidarka B.
• Journal of publication: Analytical Methods
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2247
• a: 15.7822 ± 0.0018 Å
• b: 7.2392 ± 0.0009 Å
• c: 12.5086 ± 0.0017 Å
• α: 90°
• β: 106.033 ± 0.004°
• γ: 90°
• Cell volume: 1373.5 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0576
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No