Information card for entry 4022449

Structure parameters

• Chemical name: 7,8-dihydroimidazo[1,2-c][1,3,5]thiadiazine-2,4(6H)-dithione
• Formula: C5 H5 N3 S3
• Calculated formula: C5 H5 N3 S3
• SMILES: S=C1N=C2N(C(=S)S1)CCN2
• Title of publication: Synthesis, Molecular Structure, and Applications of 2-Hydroxylamino-4,5-dihydroimidazolium-O-sulfonate to the Synthesis of Novel Heterocyclic Ring Systems
• Authors of publication: Franciszek Sączewski; Jarosław Sączewski; Maria Gdaniec
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4791 - 4796
• a: 22.7501 ± 0.0013 Å
• b: 6.1929 ± 0.0004 Å
• c: 15.6134 ± 0.0009 Å
• α: 90°
• β: 132.541 ± 0.005°
• γ: 90°
• Cell volume: 1620.77 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4022444
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No