Information card for entry 4022452

Structure parameters

• Chemical name: 7-acetyl-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]thiadiazol-3-thione
• Formula: C9 H8 N6 S5
• Calculated formula: C9 H8 N6 S5
• SMILES: C(=S)(N1CCN2C(=S)SN=C12)N1CCN2C(=S)SN=C12
• 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: 6.2662 ± 0.0003 Å
• b: 13.0714 ± 0.0007 Å
• c: 17.4538 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1429.61 ± 0.13 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No