Information card for entry 2019891

Structure parameters

• Chemical name: Tetrapropylammonium carbamothioyl(carbamothioylamino)azanide
• Formula: C14 H33 N5 S2
• Calculated formula: C14 H33 N5 S2
• SMILES: [S-]C(N)=NNC(=S)N.C(CC)[N+](CCC)(CCC)CCC
• Title of publication: N—H...S and C—H...S hydrogen bonds in two tetraalkylammonium dithiobiurea(1‒) inclusion compounds
• Authors of publication: Guo, Hao; Wu, Jinfeng
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 10.1149 ± 0.0005 Å
• b: 8.1266 ± 0.0004 Å
• c: 23.1765 ± 0.0012 Å
• α: 90°
• β: 91.889 ± 0.001°
• γ: 90°
• Cell volume: 1904.07 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes