Information card for entry 2200841

Structure parameters

• Formula: C20 H20 O2
• Calculated formula: C20 H20 O2
• SMILES: CC(=O)c1cc2ccc1CCc1ccc(CC2)cc1C(=O)C
• Title of publication: 4,13-Diacetyl-[2.2]paracyclophane
• Authors of publication: Jones, Peter G.; Hopf, Henning; Hillmer, Jörg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o300 - o302
• a: 15.827 ± 0.006 Å
• b: 9.442 ± 0.002 Å
• c: 11.423 ± 0.004 Å
• α: 90°
• β: 119.34 ± 0.02°
• γ: 90°
• Cell volume: 1488.1 ± 0.9 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 3
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes