Information card for entry 4508386

Structure parameters

• Formula: C11 H12 N2 O5
• Calculated formula: C11 H12 N2 O5
• SMILES: [NH3+][C@H](C(=O)[O-])Cc1c2cc(O)ccc2[nH]c1.O.O
• Title of publication: On the application of the organic barbiturates as NLO materials
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Crystal Growth and Design
• Year of publication: 2010
• Journal volume: 10
• Pages of publication: 2470 - 2474
• a: 8.004 ± 0.004 Å
• b: 5.427 ± 0.004 Å
• c: 13.896 ± 0.008 Å
• α: 90°
• β: 93.791 ± 0.015°
• γ: 90°
• Cell volume: 602.3 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.2867
• Weighted residual factors for all reflections included in the refinement: 0.3096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No