Information card for entry 4312418

Structure parameters

• Formula: C12 H20 N6 Na2 O16
• Calculated formula: C12 H18 N6 Na2 O16
• SMILES: [Na+].[Na+].O=C1C(C(=O)NC(=O)N1)(C1=C([O-])NC(=O)NC1=O)C1=C([O-])NC(=O)NC1=O.O.O.O.O.O.O.O.O
• Title of publication: Structure and Properties of a Novel 3D Straight-Channel Polyoxovanadate and an Unexpected Trimeric Barbiturate Obtained by Hydrothermal Reactions
• Authors of publication: Wenbin Yang; Canzhong Lu; Quanzheng Zhang; Shumei Chen; Xiaoping Zhan; Jiuhui Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7309 - 7314
• a: 8.0888 ± 0.0005 Å
• b: 10.5501 ± 0.0007 Å
• c: 13.2798 ± 0.0009 Å
• α: 106.028 ± 0.002°
• β: 103.547 ± 0.002°
• γ: 93.244 ± 0.002°
• Cell volume: 1049.95 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No