Information card for entry 1505063

Structure parameters

• Formula: C8 H18 N4 S2
• Calculated formula: C8 H18 N4 S2
• Title of publication: Investigation of inter-ion interactions in N,N,N',N'-tetramethylethylenediammonium dithiocyanate via experimental and theoretical charge density studies.
• Authors of publication: Munshi, Parthapratim; Cameron, Elinor; Row, Tayur N Guru; Ferrara, Joseph D.; Cameron, T. Stanley
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 32
• Pages of publication: 7888 - 7897
• a: 5.8915 ± 0.0002 Å
• b: 6.8875 ± 0.0002 Å
• c: 8.2113 ± 0.0002 Å
• α: 73.895 ± 0.001°
• β: 79.228 ± 0.001°
• γ: 85.917 ± 0.003°
• Cell volume: 314.412 ± 0.016 ų
• Cell temperature: 113 ± 0.2 K
• Ambient diffraction temperature: 113 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for all reflections included in the refinement: 0.0174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6901
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No