Information card for entry 4508390

Structure parameters

• Formula: C10 H11 N3 O6
• Calculated formula: C10 H11 N3 O6
• SMILES: O=C1NC(=O)NC([O-])=C1.O.O.O(C)c1cc[nH+]cc1
• 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: 6.743 ± 0.002 Å
• b: 9.36 ± 0.003 Å
• c: 10.654 ± 0.003 Å
• α: 85.739 ± 0.01°
• β: 71.753 ± 0.01°
• γ: 80.117 ± 0.01°
• Cell volume: 629 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No