Information card for entry 4511191

Structure parameters

• Common name: [2(C2H5)4N][(C4HN3O5)2][2(NH2)2CS]H2O
• Formula: C22 H51 N9 O6 S2
• Calculated formula: C22 H41 N9 O6 S2
• 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: 14.713 ± 0.0013 Å
• b: 29.325 ± 0.003 Å
• c: 14.9917 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6468.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No