Information card for entry 4511192

Structure parameters

• Common name: [(C3H7)4N][(C4H2N3O5)][(NH2)2CS]2H2O
• Formula: C17 H38 N6 O7 S
• Calculated formula: C17 H38 N6 O7 S
• SMILES: N(=O)(=O)C1=C([O-])NC(=O)NC1=O.S=C(N)N.[N+](CCC)(CCC)(CCC)CCC.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: 8.5791 ± 0.0015 Å
• b: 17.024 ± 0.003 Å
• c: 17.691 ± 0.003 Å
• α: 90°
• β: 91.549 ± 0.004°
• γ: 90°
• Cell volume: 2582.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No