Information card for entry 4511193

Structure parameters

• Common name: 2[(C4H9)4N][2(C4H2N3O5)](NH2)2CSH2O
• Formula: C41 H82 N10 O11 S
• Calculated formula: C41 H82 N10 O11 S
• SMILES: O=N(=O)C1=C([O-])NC(=O)NC1=O.O=N(=O)C1=C([O-])NC(=O)NC1=O.S=C(N)N.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.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: 8.2667 ± 0.0015 Å
• b: 17.553 ± 0.003 Å
• c: 20.357 ± 0.004 Å
• α: 65.06 ± 0.004°
• β: 81.386 ± 0.004°
• γ: 78.292 ± 0.004°
• Cell volume: 2615.9 ± 0.8 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: 0.1127
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No