Information card for entry 7205626

Structure parameters

• Common name: yellow polymorph
• Formula: C24 H16 O4
• Calculated formula: C24 H16 O4
• SMILES: C1(=C2C(=O)c3ccccc3C2=O)CCC(=C2C(=O)c3ccccc3C2=O)CC1
• Title of publication: 1,4-Bis(1,3-dioxo-2-indenylidene)cyclohexane: polymorphism, gas phase oxidation and enol form mediated radical formation in the solid state
• Authors of publication: Urbanczyk-Lipkowska, Zofia; Kalicki, Przemyslaw; Gawinkowski, Sylwester; Waluk, Jacek; Yokoyama, Masashi; Tanaka, Koichi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3170
• a: 7.986 ± 0.0002 Å
• b: 7.0973 ± 0.0002 Å
• c: 15.2269 ± 0.0004 Å
• α: 90°
• β: 100.144 ± 0.001°
• γ: 90°
• Cell volume: 849.56 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No