Information card for entry 1513072

Structure parameters

• Formula: C17 H20 N2 O4.5
• Calculated formula: C17 H20 N2 O4.5
• SMILES: O.c1ccc(C[C@@H](C(=O)N)[NH3+])cc1.O[C@H](C(=O)[O-])c1ccccc1
• 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: 19.2 ± 0.014 Å
• b: 5.508 ± 0.003 Å
• c: 17.452 ± 0.014 Å
• α: 90°
• β: 119.94 ± 0.04°
• γ: 90°
• Cell volume: 1599 ± 2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No