Information card for entry 2004068

Structure parameters

• Chemical name: bis(dicyclohexylammonium trithiocarbodiglycolate trithiocarbodiglycolic acid
• Formula: C17 H29 N O4 S3
• Calculated formula: C17 H29 N O4 S3
• SMILES: C(C(=O)[O-])SC(=S)SCC(=O)O.C1(CCCCC1)[NH2+]C1CCCCC1
• Title of publication: Bis(dicyclohexylammonium) Trithiocarbodiglycolate Trithiocarbodiglycolic Acid
• Authors of publication: Ng, S. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2150 - 2152
• a: 10.664 ± 0.002 Å
• b: 9.829 ± 0.004 Å
• c: 20.058 ± 0.002 Å
• α: 90°
• β: 105.315 ± 0.005°
• γ: 90°
• Cell volume: 2027.7 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.0999
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No