Information card for entry 2237791

Structure parameters

• Common name: ethane-1,2 diammonium chloride thiocyanate
• Chemical name: Ethylendiammonium chloride thiocyanate
• Formula: C3 H10 Cl N3 S
• Calculated formula: C3 H10 Cl N3 S
• SMILES: [Cl-].[S-]C#N.[NH3+]CC[NH3+]
• Title of publication: Ethylenediammonium chloride thiocyanate
• Authors of publication: Karoui, Sahel; Kamoun, Slaheddine; Michaud, François
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o669
• a: 6.2726 ± 0.0002 Å
• b: 6.3462 ± 0.0002 Å
• c: 9.1745 ± 0.0003 Å
• α: 92.436 ± 0.003°
• β: 92.193 ± 0.003°
• γ: 94.341 ± 0.003°
• Cell volume: 363.52 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes