Information card for entry 4508384

Structure parameters

• Formula: C15 H16 N4 O6
• Calculated formula: C15 H16 N4 O6
• SMILES: O=C1NC(=O)NC(=O)C1.Oc1cc2c(C[C@@H]([NH3+])C(=O)[O-])c[nH]c2cc1
• 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: 8.9607 ± 0.001 Å
• b: 6.8485 ± 0.0007 Å
• c: 12.9554 ± 0.0016 Å
• α: 90°
• β: 105.688 ± 0.004°
• γ: 90°
• Cell volume: 765.42 ± 0.15 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: 0.0449
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No