Information card for entry 7213099

Structure parameters

• Formula: C23 H28 N4 O4 S2
• Calculated formula: C23 H28 N4 O4 S2
• SMILES: S=C1N(C(=O)C(C(c2ccccc2)C2=C(O)N(CC)C(=S)N(CC)C2=O)=C(O)N1CC)CC
• Title of publication: Reactions of 1,3-diethyl-2-thiobarbituric acid with aldehydes: formation of arylbis(1,3-diethyl-2-thiobarbitur-5-yl)methanes † and crystallographic evidence for ground state polarisation in 1,3-diethyl-5-[4-(dimethylamino)benzylidene]-2-thiobarbituric acid
• Authors of publication: Adamson, Jason; Coe, Benjamin J.; Grassam, Helen L.; Jeffery, John C.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 2483
• a: 8.92 ± 0.001 Å
• b: 9.845 ± 0.001 Å
• c: 26.878 ± 0.001 Å
• α: 90°
• β: 92.23 ± 0.02°
• γ: 90°
• Cell volume: 2358.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No