Information card for entry 1513071

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O=C([O-])C(O)c1ccccc1.O/N=C/c1cc[nH+]cc1
• Title of publication: Organic mandelates as promising materials with non-linear optical application
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Structural Chemistry
• Year of publication: 2010
• Journal volume: 21
• Pages of publication: 989
• a: 14.323 ± 0.002 Å
• b: 14.323 ± 0.002 Å
• c: 26.922 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5523 ± 1.6 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.373
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No