Information card for entry 4508391

Structure parameters

• Formula: C6 H7 N7 O5
• Calculated formula: C6 H7 N7 O5
• SMILES: O=C1NC(=O)NC(=O)C1=NO.O.n1(N)cnnc1
• 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: 6.8634 ± 0.0019 Å
• b: 8.126 ± 0.002 Å
• c: 10.584 ± 0.003 Å
• α: 82.58 ± 0.009°
• β: 71.724 ± 0.009°
• γ: 66.004 ± 0.009°
• Cell volume: 512.1 ± 0.2 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No