Information card for entry 4511194

Structure parameters

• Common name: [(C2H5)4N][(C4H2N3O5)][2(NH2)2CO]2H2O
• Formula: C14 H34 N8 O9
• Calculated formula: C14 H34 N8 O9
• SMILES: O=N(=O)C1=C([O-])NC(=O)NC1=O.O=C(N)N.O=C(N)N.[N+](CC)(CC)(CC)CC.O.O
• Title of publication: Hydrogen-Bonded Networks Constructed with 5-Nitrobarbiturate
• Authors of publication: Han, Jie; Zhao, Liang; Yau, Chung-Wah; Mak, Thomas C. W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 308
• a: 10.13 ± 0.003 Å
• b: 14.666 ± 0.005 Å
• c: 15.268 ± 0.005 Å
• α: 90°
• β: 95.243 ± 0.007°
• γ: 90°
• Cell volume: 2258.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No