Information card for entry 2017093

Structure parameters

• Chemical name: 1-(diaminomethylene)thiouron-1-ium hydrogen difluoride
• Formula: C2 H8 F2 N4 S
• Calculated formula: C2 H8 F2 N4 S
• SMILES: S=C(NC(=[NH2+])N)N.F[H]F
• Title of publication: Products of the interaction of (1-diaminomethylene)thiourea with hydrofluoric acid
• Authors of publication: Hołyńska, Małgorzata; Kubiak, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o191 - o194
• a: 8.199 ± 0.003 Å
• b: 12.203 ± 0.004 Å
• c: 14.158 ± 0.004 Å
• α: 100.78 ± 0.03°
• β: 93.87 ± 0.03°
• γ: 104.5 ± 0.03°
• Cell volume: 1337.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes