Information card for entry 2102171

Structure parameters

• Formula: C17 H16 N4 O4
• Calculated formula: C17 H16 N4 O4
• SMILES: O=C(Nc1c(cccc1)C)C(=N\Nc1ccc(N(=O)=O)cc1)/C(=O)C
• Title of publication: Comparison of the structural motifs of acetoacetanilides and related azo pigments
• Authors of publication: Chisholm, Greig; Kennedy, Alan R.; Wilson, Sharon; Teat, Simon J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1046 - 1053
• a: 14.111 ± 0.006 Å
• b: 7.567 ± 0.003 Å
• c: 15.338 ± 0.006 Å
• α: 90°
• β: 99.967 ± 0.01°
• γ: 90°
• Cell volume: 1613 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1045
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.6891 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes