Information card for entry 1513070

Structure parameters

• Formula: C17 H16 N2 O4
• Calculated formula: C17 H16 N2 O4
• SMILES: OC(c1ccccc1)C(=O)[O-].[nH+]1c2c(cccc2O)ccc1N
• 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: 5.332 ± 0.004 Å
• b: 25.455 ± 0.019 Å
• c: 11.078 ± 0.007 Å
• α: 90°
• β: 99.73 ± 0.02°
• γ: 90°
• Cell volume: 1481.9 ± 1.8 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.3254
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No