Information card for entry 2201301

Structure parameters

• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: O=C1CCc2ccc(CCC(=O)C=C1)cc2
• Title of publication: <i>trans</i>-[8]Paracyclophan-4-ene-3,6-dione
• Authors of publication: Jones, Peter G.; Noble, Karl-Ludwig; Bubenitschek, Peter; Hopf, Henning
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1068 - o1069
• a: 11.164 ± 0.003 Å
• b: 7.662 ± 0.003 Å
• c: 13.063 ± 0.004 Å
• α: 90°
• β: 101.84 ± 0.03°
• γ: 90°
• Cell volume: 1093.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes