Information card for entry 2230310

Structure parameters

• Common name: <i>S</i>,<i>S</i>'-(Pyridazine-3,6-diyl)dithiouronium dichloride methanol monosolvate
• Chemical name: {Amino[(6-{[amino(iminiumyl)methyl]sulfanyl}pyridazin-3- yl)sulfanyl]methylidene}azanium dichloride methanol monosolvate
• Formula: C7 H14 Cl2 N6 O S2
• Calculated formula: C7 H14 Cl2 N6 O S2
• SMILES: [Cl-].[Cl-].OC.S(c1nnc(SC(=[NH2+])N)cc1)C(=[NH2+])N
• Title of publication: <i>S</i>,<i>S</i>'-(Pyridazine-3,6-diyl)dithiouronium dichloride methanol monosolvate
• Authors of publication: Hübscher, Jörg; Izotova, Lidiya; Talipov, Samat; Katzsch, Felix; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1477
• a: 6.7457 ± 0.0002 Å
• b: 9.0234 ± 0.0003 Å
• c: 13.0165 ± 0.0004 Å
• α: 104.148 ± 0.002°
• β: 98.066 ± 0.002°
• γ: 108.695 ± 0.002°
• Cell volume: 706.81 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes