Information card for entry 2101627

Structure parameters

• Formula: C13 H32 N4 O3 S
• Calculated formula: C13 H32 N4 O3 S
• Title of publication: Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions
• Authors of publication: Li, Q.; Mak, T. C. W.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 989 - 998
• a: 8.784 ± 0.002 Å
• b: 14.421 ± 0.003 Å
• c: 15.078 ± 0.003 Å
• α: 90°
• β: 92.31 ± 0.03°
• γ: 90°
• Cell volume: 1908.4 ± 0.7 ų
• Cell temperature: 291 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No