Information card for entry 7052849

Structure parameters

• Formula: C15 H15 N3 O3
• Calculated formula: C15 H15 N3 O3
• SMILES: CN(C)c1ccc(cc1)/C=C/C=C1C(=O)NC(=O)NC1=O
• Title of publication: Probing the surface polarity of inorganic oxides using merocyanine-type dyes derived from barbituric acid
• Authors of publication: Seifert, Susan; Seifert, Andreas; Brunklaus, Gunther; Hofmann, Katja; Rüffer, Tobias; Lang, Heinrich; Spange, Stefan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 674
• a: 4.5663 ± 0.0002 Å
• b: 9.6254 ± 0.0005 Å
• c: 30.3857 ± 0.0014 Å
• α: 90°
• β: 91.668 ± 0.005°
• γ: 90°
• Cell volume: 1334.96 ± 0.11 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No