Information card for entry 1513069

Structure parameters

• Formula: C25 H23 N2 O6
• Calculated formula: C25 H23 N2 O6
• SMILES: [O-]C(=O)C(c1ccccc1)O.OC(=O)C(c1ccccc1)O.c1ccc2cc[nH+]c(c2c1)N
• 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: 8.5794 ± 0.0012 Å
• b: 10.8027 ± 0.0017 Å
• c: 12.536 ± 0.002 Å
• α: 95.011 ± 0.005°
• β: 94.664 ± 0.005°
• γ: 99.359 ± 0.005°
• Cell volume: 1136.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0778
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No