Information card for entry 4511196

Structure parameters

• Common name: [(C4H9)4N][(C4H2N3O5)][(NH2)2CO](2H2O)
• Formula: C21 H46 N6 O8
• Calculated formula: C21 H46 N6 O8
• SMILES: O=N(=O)C1=C([O-])NC(=O)NC1=O.O=C(N)N.[N+](CCCC)(CCCC)(CCCC)CCCC.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: 13.2716 ± 0.0015 Å
• b: 13.3676 ± 0.0014 Å
• c: 15.7087 ± 0.0017 Å
• α: 90°
• β: 91.337 ± 0.002°
• γ: 90°
• Cell volume: 2786.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No