Information card for entry 4325251

Structure parameters

• Common name: N-Sulfurylchloride-N,N'-benzamidine
• Chemical name: N-Sulfurylchloride-N,N'-benzamidine
• Formula: C7 H7 Cl N2 O2 S
• Calculated formula: C7 H7 Cl N2 O2 S
• SMILES: S(=O)(=O)(Cl)NC(=N)c1ccccc1
• Title of publication: Unsymmetrical 1λ3-1,2,4,6-Thiatriazinyls with Aryl and Trifluoromethyl Substituents: Synthesis, Crystal Structures, EPR Spectroscopy, and Voltammetry
• Authors of publication: René T. Boeré; Tracey L. Roemmele; Xin Yu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5123 - 5136
• a: 9.4879 ± 0.0009 Å
• b: 9.4879 ± 0.0009 Å
• c: 21.584 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1943 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No