Information card for entry 7053240

Structure parameters

• Formula: C23 H31 N3 O3
• Calculated formula: C23 H31 N3 O3
• SMILES: N1(C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)N(CCCC)C1=O)CCCC
• Title of publication: N,N′-Dibutylbarbituric acid as an acceptor moiety in push‒pull chromophores
• Authors of publication: Klikar, Milan; Bureš, Filip; Pytela, Oldřich; Mikysek, Tomáš; Padělková, Zdeňka; Barsella, Alberto; Dorkenoo, Kokou; Achelle, Sylvain
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 12
• Pages of publication: 4230
• a: 7.6351 ± 0.0012 Å
• b: 8.811 ± 0.0008 Å
• c: 16.5849 ± 0.0019 Å
• α: 77.5 ± 0.009°
• β: 86.211 ± 0.01°
• γ: 76.035 ± 0.01°
• Cell volume: 1057 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No