Information card for entry 4508388

Structure parameters

• Formula: C17 H20 N4 O7
• Calculated formula: C17 H20 N4 O7
• SMILES: O=C1CC(=O)N(C)C(=O)N1C.Oc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1.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: 6.8153 ± 0.0012 Å
• b: 8.6804 ± 0.0019 Å
• c: 15.585 ± 0.003 Å
• α: 81.945 ± 0.007°
• β: 80.298 ± 0.006°
• γ: 89.715 ± 0.007°
• Cell volume: 899.7 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No