Information card for entry 2243054

Structure parameters

• Chemical name: 1,3-Diethyl-2-sulfanylidene-5-[2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]dihydropyrimidine-4,6(1<i>H</i>,5<i>H</i>)-dione
• Formula: C21 H25 N3 O2 S
• Calculated formula: C21 H25 N3 O2 S
• SMILES: S=C1N(C(=O)C(=C\C=C2\N(c3c(C2(C)C)cccc3)C)C(=O)N1CC)CC
• Title of publication: Synthesis and structure of push–pull merocyanines based on barbituric and thiobarbituric acid
• Authors of publication: Bogdanov, Georgii; Tillotson, John P.; Bustos, Jenna; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• Pages of publication: 1306 - 1310
• a: 16.1504 ± 0.0006 Å
• b: 8.1264 ± 0.0003 Å
• c: 15.6487 ± 0.0006 Å
• α: 90°
• β: 108.849 ± 0.001°
• γ: 90°
• Cell volume: 1943.67 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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 all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes