Information card for entry 7053241

Structure parameters

• Formula: C21 H29 N3 O3
• Calculated formula: C21 H29 N3 O3
• SMILES: O=C1N(C(=O)N(CCCC)C(=O)C1=Cc1ccc(N(C)C)cc1)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: 7.878 ± 0.0004 Å
• b: 8.885 ± 0.0008 Å
• c: 14.7671 ± 0.0016 Å
• α: 82.567 ± 0.007°
• β: 84.778 ± 0.007°
• γ: 76.935 ± 0.006°
• Cell volume: 996.38 ± 0.15 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: 0.1326
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No