Information card for entry 2005645

Structure parameters

• Common name: Tetra-n-butylammonium Chloride-Thiourea (1/2)
• Formula: C18 H44 Cl N5 S2
• Calculated formula: C18 H44 Cl N5 S2
• SMILES: S=C(N)N.S=C(N)N.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Tetra-<i>n</i>-butylammonium Chloride‒Thiourea (1/2), a Layer-Type Inclusion Compound
• Authors of publication: Li, Q.; Mak, T. C. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2830 - 2832
• a: 8.754 ± 0.002 Å
• b: 8.857 ± 0.002 Å
• c: 16.748 ± 0.003 Å
• α: 90°
• β: 92 ± 0.03°
• γ: 90°
• Cell volume: 1297.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1476
• Weighted residual factors for significantly intense reflections: 0.1371
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No