Information card for entry 2018105

Structure parameters

• Chemical name: 1,5-dianilinopentane-1,3,5-trione
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: O=C(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1
• Title of publication: 1,5-Dianilinopentane-1,3,5-trione: a crystal structure containing two polymorphic domains
• Authors of publication: Bats, Jan W.; Brüning, Jürgen; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o212 - o218
• a: 17.6547 ± 0.0005 Å
• b: 9.864 ± 0.0003 Å
• c: 32.7904 ± 0.0008 Å
• α: 90°
• β: 93.733 ± 0.001°
• γ: 90°
• Cell volume: 5698.2 ± 0.3 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2811
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes