Information card for entry 4022451

Structure parameters

• Chemical name: 3-phenyl-2-phenylimino-8-(n-phenylthiocarbamoyl) -2,6,7,8-tetrahydroimidazo[1,2-a][1,3,5]triazin -4(3H)-thione
• Formula: C24 H20 N6 S2
• Calculated formula: C24 H20 N6 S2
• SMILES: S=C1N(C(N=C2N(CCN12)C(=S)Nc1ccccc1)=Nc1ccccc1)c1ccccc1
• 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: 9.9784 ± 0.0004 Å
• b: 16.5446 ± 0.0006 Å
• c: 13.1448 ± 0.0006 Å
• α: 90°
• β: 91.663 ± 0.004°
• γ: 90°
• Cell volume: 2169.14 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4022446
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No