Information card for entry 2243053

Structure parameters

• Chemical name: 1,3-Diethyl-5-{(2<i>E</i>,4<i>E</i>)-6-[(<i>E</i>)-1,3,3-trimethylindolin-2-ylidene]hexa-2,4-dien-1-ylidene}pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
• Formula: C25 H29 N3 O3
• Calculated formula: C25 H29 N3 O3
• SMILES: O=C1N(C(=O)N(C(=O)C1=C/C=C/C=C/C=C\1N(c2c(C1(C)C)cccc2)C)CC)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: 11.7624 ± 0.0009 Å
• b: 22.9546 ± 0.0019 Å
• c: 8.1934 ± 0.0007 Å
• α: 90°
• β: 93.717 ± 0.002°
• γ: 90°
• Cell volume: 2207.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0841
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes